CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-312.016064
Energy at 298.15K	-312.031599
HF Energy	-312.016064
Nuclear repulsion energy	315.595125

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	3003	44.37
2	A₁	3057	2936	53.57
3	A₁	3043	2923	16.72
4	A₁	2966	2848	95.61
5	A₁	1533	1472	3.45
6	A₁	1506	1446	8.74
7	A₁	1491	1432	0.00
8	A₁	1459	1401	0.13
9	A₁	1411	1355	2.47
10	A₁	1339	1286	2.23
11	A₁	1185	1138	2.85
12	A₁	1083	1040	8.96
13	A₁	1027	986	18.18
14	A₁	929	893	8.54
15	A₁	434	417	0.47
16	A₁	321	308	0.25
17	A₁	104	100	0.13
18	A₂	3117	2994	0.00
19	A₂	3091	2969	0.00
20	A₂	2990	2871	0.00
21	A₂	1496	1437	0.00
22	A₂	1316	1264	0.00
23	A₂	1268	1217	0.00
24	A₂	1178	1132	0.00
25	A₂	897	861	0.00
26	A₂	768	738	0.00
27	A₂	231	222	0.00
28	A₂	137	132	0.00
29	A₂	74	71	0.00
30	B₁	3118	2994	126.17
31	B₁	3091	2969	4.45
32	B₁	2987	2868	114.56
33	B₁	1496	1437	17.65
34	B₁	1319	1266	1.27
35	B₁	1275	1225	4.08
36	B₁	1201	1153	4.34
37	B₁	910	874	3.72
38	B₁	771	740	4.28
39	B₁	234	225	0.26
40	B₁	158	152	5.19
41	B₁	57	54	0.23
42	B₂	3127	3003	22.12
43	B₂	3056	2935	3.87
44	B₂	3043	2922	38.25
45	B₂	2955	2838	14.01
46	B₂	1515	1455	10.84
47	B₂	1503	1443	0.79
48	B₂	1490	1431	2.12
49	B₂	1412	1356	9.12
50	B₂	1409	1353	34.60
51	B₂	1324	1272	7.31
52	B₂	1187	1140	252.68
53	B₂	1134	1089	3.08
54	B₂	1069	1027	0.17
55	B₂	907	871	2.18
56	B₂	518	498	5.64
57	B₂	250	240	0.71

Unscaled Zero Point Vibrational Energy (zpe) 42545.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 40860.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**

A	B	C
0.45562	0.02672	0.02597

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.173	-0.390
C3	0.000	-1.173	-0.390
C4	0.000	2.373	0.532
C5	0.000	-2.373	0.532
C6	0.000	3.691	-0.230
C7	0.000	-3.691	-0.230
H8	0.887	1.196	-1.046
H9	-0.887	1.196	-1.046
H10	-0.887	-1.196	-1.046
H11	0.887	-1.196	-1.046
H12	0.878	2.307	1.183
H13	-0.878	2.307	1.183
H14	-0.878	-2.307	1.183
H15	0.878	-2.307	1.183
H16	0.000	4.543	0.454
H17	-0.883	3.782	-0.871
H18	0.883	3.782	-0.871
H19	0.000	-4.543	0.454
H20	0.883	-3.782	-0.871
H21	-0.883	-3.782	-0.871

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4066	1.4066	2.3778	2.3778	3.7417	3.7417	2.0661	2.0661	2.0661	2.0661	2.5941	2.5941	2.5941	2.5941	4.5432	4.0818	4.0818	4.5432	4.0818	4.0818
C2	1.4066		2.3459	1.5135	3.6641	2.5227	4.8662	1.1035	1.1035	2.6134	2.6134	2.1288	2.1288	3.9188	3.9188	3.4738	2.7959	2.7959	5.7776	5.0557	5.0557
C3	1.4066	2.3459		3.6641	1.5135	4.8662	2.5227	2.6134	2.6134	1.1035	1.1035	3.9188	3.9188	2.1288	2.1288	5.7776	5.0557	5.0557	3.4738	2.7959	2.7959
C4	2.3778	1.5135	3.6641		4.7466	1.5218	6.1116	2.1591	2.1591	4.0022	4.0022	1.0950	1.0950	4.8066	4.8066	2.1708	2.1749	2.1749	6.9165	6.3743	6.3743
C5	2.3778	3.6641	1.5135	4.7466		6.1116	1.5218	4.0022	4.0022	2.1591	2.1591	4.8066	4.8066	1.0950	1.0950	6.9165	6.3743	6.3743	2.1708	2.1749	2.1749
C6	3.7417	2.5227	4.8662	1.5218	6.1116		7.3812	2.7703	2.7703	5.0332	5.0332	2.1635	2.1635	6.2244	6.2244	1.0926	1.0947	1.0947	8.2617	7.5516	7.5516
C7	3.7417	4.8662	2.5227	6.1116	1.5218	7.3812		5.0332	5.0332	2.7703	2.7703	6.2244	6.2244	2.1635	2.1635	8.2617	7.5516	7.5516	1.0926	1.0947	1.0947
H8	2.0661	1.1035	2.6134	2.1591	4.0022	2.7703	5.0332		1.7741	2.9784	2.3924	2.4905	3.0524	4.5119	4.1524	3.7730	3.1384	2.5916	5.9976	4.9811	5.2863
H9	2.0661	1.1035	2.6134	2.1591	4.0022	2.7703	5.0332	1.7741		2.3924	2.9784	3.0524	2.4905	4.1524	4.5119	3.7730	2.5916	3.1384	5.9976	5.2863	4.9811
H10	2.0661	2.6134	1.1035	4.0022	2.1591	5.0332	2.7703	2.9784	2.3924		1.7741	4.5119	4.1524	2.4905	3.0524	5.9976	4.9811	5.2863	3.7730	3.1384	2.5916
H11	2.0661	2.6134	1.1035	4.0022	2.1591	5.0332	2.7703	2.3924	2.9784	1.7741		4.1524	4.5119	3.0524	2.4905	5.9976	5.2863	4.9811	3.7730	2.5916	3.1384
H12	2.5941	2.1288	3.9188	1.0950	4.8066	2.1635	6.2244	2.4905	3.0524	4.5119	4.1524		1.7557	4.9374	4.6147	2.5098	3.0808	2.5279	6.9445	6.4261	6.6630
H13	2.5941	2.1288	3.9188	1.0950	4.8066	2.1635	6.2244	3.0524	2.4905	4.1524	4.5119	1.7557		4.6147	4.9374	2.5098	2.5279	3.0808	6.9445	6.6630	6.4261
H14	2.5941	3.9188	2.1288	4.8066	1.0950	6.2244	2.1635	4.5119	4.1524	2.4905	3.0524	4.9374	4.6147		1.7557	6.9445	6.4261	6.6630	2.5098	3.0808	2.5279
H15	2.5941	3.9188	2.1288	4.8066	1.0950	6.2244	2.1635	4.1524	4.5119	3.0524	2.4905	4.6147	4.9374	1.7557		6.9445	6.6630	6.4261	2.5098	2.5279	3.0808
H16	4.5432	3.4738	5.7776	2.1708	6.9165	1.0926	8.2617	3.7730	3.7730	5.9976	5.9976	2.5098	2.5098	6.9445	6.9445		1.7642	1.7642	9.0854	8.4753	8.4753
H17	4.0818	2.7959	5.0557	2.1749	6.3743	1.0947	7.5516	3.1384	2.5916	4.9811	5.2863	3.0808	2.5279	6.4261	6.6630	1.7642		1.7663	8.4753	7.7671	7.5636
H18	4.0818	2.7959	5.0557	2.1749	6.3743	1.0947	7.5516	2.5916	3.1384	5.2863	4.9811	2.5279	3.0808	6.6630	6.4261	1.7642	1.7663		8.4753	7.5636	7.7671
H19	4.5432	5.7776	3.4738	6.9165	2.1708	8.2617	1.0926	5.9976	5.9976	3.7730	3.7730	6.9445	6.9445	2.5098	2.5098	9.0854	8.4753	8.4753		1.7642	1.7642
H20	4.0818	5.0557	2.7959	6.3743	2.1749	7.5516	1.0947	4.9811	5.2863	3.1384	2.5916	6.4261	6.6630	3.0808	2.5279	8.4753	7.7671	7.5636	1.7642		1.7663
H21	4.0818	5.0557	2.7959	6.3743	2.1749	7.5516	1.0947	5.2863	4.9811	2.5916	3.1384	6.6630	6.4261	2.5279	3.0808	8.4753	7.5636	7.7671	1.7642	1.7663

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.981	O1	C2	H8	110.220
O1	C2	H9	110.220	O1	C3	C5	108.981
O1	C3	H10	110.220	O1	C3	H11	110.220
C2	O1	C3	113.005	C2	C4	C6	112.433
C2	C4	H12	108.325	C2	C4	H13	108.325
C3	C5	C7	112.433	C3	C5	H14	108.325
C3	C5	H15	108.325	C4	C2	H8	110.203
C4	C2	H9	110.203	C4	C6	H16	111.204
C4	C6	H17	111.407	C4	C6	H18	111.407
C5	C3	H10	110.203	C5	C3	H11	110.203
C5	C7	H19	111.204	C5	C7	H20	111.407
C5	C7	H21	111.407	C6	C4	H12	110.481
C6	C4	H13	110.481	C7	C5	H14	110.481
C7	C5	H15	110.481	H8	C2	H9	107.003
H10	C3	H11	107.003	H12	C4	H13	106.587
H14	C5	H15	106.587	H16	C6	H17	107.529
H16	C6	H18	107.529	H17	C6	H18	107.563
H19	C7	H20	107.529	H19	C7	H21	107.529
H20	C7	H21	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.363
2	C	-0.005
3	C	-0.005
4	C	-0.293
5	C	-0.293
6	C	-0.351
7	C	-0.351
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.133
13	H	0.133
14	H	0.133
15	H	0.133
16	H	0.129
17	H	0.120
18	H	0.120
19	H	0.129
20	H	0.120
21	H	0.120

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.928	0.928
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.077	0.000	0.000
y	0.000	-43.935	0.000
z	0.000	0.000	-47.398

Traceless
	x	y	z
x	-0.410	0.000	0.000
y	0.000	2.803	0.000
z	0.000	0.000	-2.392

Polar
3z²-r²	-4.785
x²-y²	-2.142
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.704	0.000	0.000
y	0.000	13.887	0.000
z	0.000	0.000	10.172

<r²> (average value of r²) Å²

<r²>	431.470
(<r²>)^1/2	20.772

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-312.017135
Energy at 298.15K	-312.032892
HF Energy	-312.017135
Nuclear repulsion energy	326.141672

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3017	6.05
2	A	3119	2995	61.35
3	A	3087	2965	11.50
4	A	3050	2929	3.38
5	A	3047	2927	6.67
6	A	2999	2880	10.82
7	A	2967	2850	98.62
8	A	1528	1467	4.75
9	A	1508	1448	4.99
10	A	1491	1432	7.06
11	A	1473	1415	1.13
12	A	1451	1393	2.12
13	A	1409	1353	3.05
14	A	1375	1321	0.01
15	A	1317	1265	3.50
16	A	1272	1222	0.24
17	A	1184	1138	7.67
18	A	1149	1103	10.40
19	A	1100	1057	8.02
20	A	965	927	7.66
21	A	924	888	7.34
22	A	913	877	0.00
23	A	754	724	0.23
24	A	483	464	0.13
25	A	334	321	0.31
26	A	269	258	0.53
27	A	168	161	0.04
28	A	113	108	0.02
29	A	45	43	0.00
30	B	3141	3016	51.06
31	B	3119	2995	28.84
32	B	3087	2965	28.15
33	B	3050	2929	81.14
34	B	3047	2927	43.04
35	B	2995	2876	102.93
36	B	2957	2840	17.10
37	B	1508	1448	0.02
38	B	1505	1446	16.08
39	B	1490	1431	10.80
40	B	1473	1415	5.85
41	B	1409	1354	16.85
42	B	1398	1342	30.37
43	B	1370	1316	12.03
44	B	1307	1255	4.28
45	B	1280	1230	7.33
46	B	1192	1145	116.35
47	B	1177	1131	78.82
48	B	1116	1072	14.06
49	B	1036	995	36.29
50	B	936	899	1.03
51	B	894	859	0.56
52	B	787	756	2.95
53	B	502	482	1.51
54	B	325	312	0.53
55	B	221	212	2.66
56	B	171	164	4.21
57	B	77	74	1.35

Unscaled Zero Point Vibrational Energy (zpe) 42601.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 40914.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**

A	B	C
0.18004	0.03738	0.03561

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.111
C2	0.027	1.174	0.887
C3	-0.027	-1.174	0.887
C4	0.000	2.376	-0.035
C5	0.000	-2.376	-0.035
C6	-1.266	2.453	-0.876
C7	1.266	-2.453	-0.876
H8	-0.844	1.197	1.566
H9	0.932	1.190	1.515
H10	0.844	-1.197	1.566
H11	-0.932	-1.190	1.515
H12	0.881	2.330	-0.685
H13	0.107	3.278	0.578
H14	-0.881	-2.330	-0.685
H15	-0.107	-3.278	0.578
H16	-1.246	3.315	-1.548
H17	-1.380	1.550	-1.480
H18	-2.154	2.545	-0.241
H19	1.246	-3.315	-1.548
H20	1.380	-1.550	-1.480
H21	2.154	-2.545	-0.241

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4076	1.4076	2.3802	2.3802	2.9317	2.9317	2.0640	2.0631	2.0640	2.0631	2.6153	3.3129	2.6153	3.3129	3.9106	2.6149	3.3529	3.9106	2.6149	3.3529
C2	1.4076		2.3493	1.5145	3.6679	2.5325	4.2191	1.1039	1.1020	2.5983	2.6277	2.1300	2.1279	3.9467	4.4652	3.4827	2.7783	2.8120	5.2504	3.8541	4.4309
C3	1.4076	2.3493		3.6679	1.5145	4.2191	2.5325	2.5983	2.6277	1.1039	1.1020	3.9467	4.4652	2.1300	2.1279	5.2504	3.8541	4.4309	3.4827	2.7783	2.8120
C4	2.3802	1.5145	3.6679		4.7514	1.5221	5.0622	2.1596	2.1625	4.0046	3.9985	1.0956	1.0960	4.8316	5.6879	2.1735	2.1615	2.1707	6.0184	4.4050	5.3755
C5	2.3802	3.6679	1.5145	4.7514		5.0622	1.5221	4.0046	3.9985	2.1596	2.1625	4.8316	5.6879	1.0956	1.0960	6.0184	4.4050	5.3755	2.1735	2.1615	2.1707
C6	2.9317	2.5325	4.2191	1.5221	5.0622		5.5212	2.7781	3.4846	4.8718	4.3706	2.1591	2.1633	4.8025	6.0251	1.0931	1.0918	1.0950	6.3269	4.8367	6.0896
C7	2.9317	4.2191	2.5325	5.0622	1.5221	5.5212		4.8718	4.3706	2.7781	3.4846	4.8025	6.0251	2.1591	2.1633	6.3269	4.8367	6.0896	1.0931	1.0918	1.0950
H8	2.0640	1.1039	2.5983	2.1596	4.0046	2.7781	4.8718		1.7759	2.9285	2.3894	3.0536	2.4922	4.1844	4.6416	3.7873	3.1122	2.6079	5.8665	4.6652	5.1238
H9	2.0631	1.1020	2.6277	2.1625	3.9985	3.4846	4.3706	1.7759		2.3894	3.0233	2.4787	2.4326	4.5301	4.6824	4.3173	3.8002	3.8004	5.4569	4.0841	4.3050
H10	2.0640	2.5983	1.1039	4.0046	2.1596	4.8718	2.7781	2.9285	2.3894		1.7759	4.1844	4.6416	3.0536	2.4922	5.8665	4.6652	5.1238	3.7873	3.1122	2.6079
H11	2.0631	2.6277	1.1020	3.9985	2.1625	4.3706	3.4846	2.3894	3.0233	1.7759		4.5301	4.6824	2.4787	2.4326	5.4569	4.0841	4.3050	4.3173	3.8002	3.8004
H12	2.6153	2.1300	3.9467	1.0956	4.8316	2.1591	4.8025	3.0536	2.4787	4.1844	4.5301		1.7585	4.9823	5.8331	2.4973	2.5199	3.0747	5.7221	3.9923	5.0584
H13	3.3129	2.1279	4.4652	1.0960	5.6879	2.1633	6.0251	2.4922	2.4326	4.6416	4.6824	1.7585		5.8331	6.5597	2.5202	3.0706	2.5141	7.0200	5.4006	6.2267
H14	2.6153	3.9467	2.1300	4.8316	1.0956	4.8025	2.1591	4.1844	4.5301	3.0536	2.4787	4.9823	5.8331		1.7585	5.7221	3.9923	5.0584	2.4973	2.5199	3.0747
H15	3.3129	4.4652	2.1279	5.6879	1.0960	6.0251	2.1633	4.6416	4.6824	2.4922	2.4326	5.8331	6.5597	1.7585		7.0200	5.4006	6.2267	2.5202	3.0706	2.5141
H16	3.9106	3.4827	5.2504	2.1735	6.0184	1.0931	6.3269	3.7873	4.3173	5.8665	5.4569	2.4973	2.5202	5.7221	7.0200		1.7707	1.7677	7.0821	5.5288	6.8996
H17	2.6149	2.7783	3.8541	2.1615	4.4050	1.0918	4.8367	3.1122	3.8002	4.6652	4.0841	2.5199	3.0706	3.9923	5.4006	1.7707		1.7669	5.5288	4.1511	5.5493
H18	3.3529	2.8120	4.4309	2.1707	5.3755	1.0950	6.0896	2.6079	3.8004	5.1238	4.3050	3.0747	2.5141	5.0584	6.2267	1.7677	1.7669		6.8996	5.5493	6.6687
H19	3.9106	5.2504	3.4827	6.0184	2.1735	6.3269	1.0931	5.8665	5.4569	3.7873	4.3173	5.7221	7.0200	2.4973	2.5202	7.0821	5.5288	6.8996		1.7707	1.7677
H20	2.6149	3.8541	2.7783	4.4050	2.1615	4.8367	1.0918	4.6652	4.0841	3.1122	3.8002	3.9923	5.4006	2.5199	3.0706	5.5288	4.1511	5.5493	1.7707		1.7669
H21	3.3529	4.4309	2.8120	5.3755	2.1707	6.0896	1.0950	5.1238	4.3050	2.6079	3.8004	5.0584	6.2267	3.0747	2.5141	6.8996	5.5493	6.6687	1.7677	1.7669

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.028	O1	C2	H8	109.944
O1	C2	H9	109.990	O1	C3	C5	109.028
O1	C3	H10	109.944	O1	C3	H11	109.990
C2	O1	C3	113.123	C2	C4	C6	113.019
C2	C4	H12	108.316	C2	C4	H13	108.125
C3	C5	C7	113.019	C3	C5	H14	108.316
C3	C5	H15	108.125	C4	C2	H8	110.144
C4	C2	H9	110.481	C4	C6	H16	111.363
C4	C6	H17	110.485	C4	C6	H18	111.026
C5	C3	H10	110.144	C5	C3	H11	110.481
C5	C7	H19	111.363	C5	C7	H20	110.485
C5	C7	H21	111.026	C6	C4	H12	110.067
C6	C4	H13	110.375	C7	C5	H14	110.067
C7	C5	H15	110.375	H8	C2	H9	107.240
H10	C3	H11	107.240	H12	C4	H13	106.712
H14	C5	H15	106.712	H16	C6	H17	108.270
H16	C6	H18	107.771	H17	C6	H18	107.791
H19	C7	H20	108.270	H19	C7	H21	107.771
H20	C7	H21	107.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.361
2	C	-0.023
3	C	-0.023
4	C	-0.291
5	C	-0.291
6	C	-0.341
7	C	-0.341
8	H	0.099
9	H	0.108
10	H	0.099
11	H	0.108
12	H	0.134
13	H	0.122
14	H	0.134
15	H	0.122
16	H	0.121
17	H	0.139
18	H	0.113
19	H	0.121
20	H	0.139
21	H	0.113

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.008	1.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.048	0.387	0.000
y	0.387	-44.140	0.000
z	0.000	0.000	-45.995

Traceless
	x	y	z
x	-1.980	0.387	0.000
y	0.387	2.382	0.000
z	0.000	0.000	-0.402

Polar
3z²-r²	-0.803
x²-y²	-2.908
xy	0.387
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.383	-0.518	0.000
y	-0.518	12.532	0.000
z	0.000	0.000	10.534

<r²> (average value of r²) Å²

<r²>	342.152
(<r²>)^1/2	18.497

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)