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/6-31G*

	hartrees
Energy at 0K	-311.934082
Energy at 298.15K	-311.949636
HF Energy	-311.934082
Nuclear repulsion energy	315.387906

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	2999	41.14
2	A₁	3078	2928	51.62
3	A₁	3066	2916	14.11
4	A₁	2985	2839	90.14
5	A₁	1565	1489	0.80
6	A₁	1536	1461	7.38
7	A₁	1521	1447	0.10
8	A₁	1480	1407	0.56
9	A₁	1440	1369	2.08
10	A₁	1355	1289	2.75
11	A₁	1195	1137	3.06
12	A₁	1092	1038	7.94
13	A₁	1039	988	17.07
14	A₁	938	892	8.12
15	A₁	439	417	0.48
16	A₁	323	307	0.21
17	A₁	105	100	0.18
18	A₂	3143	2989	0.00
19	A₂	3117	2964	0.00
20	A₂	3010	2862	0.00
21	A₂	1528	1453	0.00
22	A₂	1331	1266	0.00
23	A₂	1283	1220	0.00
24	A₂	1193	1135	0.00
25	A₂	906	862	0.00
26	A₂	773	735	0.00
27	A₂	236	225	0.00
28	A₂	142	135	0.00
29	A₂	78	75	0.00
30	B₁	3143	2989	115.13
31	B₁	3117	2964	7.20
32	B₁	3007	2860	119.70
33	B₁	1528	1453	16.01
34	B₁	1334	1268	0.52
35	B₁	1291	1228	3.56
36	B₁	1217	1157	4.13
37	B₁	919	874	3.72
38	B₁	775	737	4.31
39	B₁	239	227	0.36
40	B₁	163	155	5.13
41	B₁	58	55	0.26
42	B₂	3153	2999	20.56
43	B₂	3078	2927	3.91
44	B₂	3066	2916	37.17
45	B₂	2973	2828	13.38
46	B₂	1545	1469	11.88
47	B₂	1534	1458	0.41
48	B₂	1520	1445	1.84
49	B₂	1439	1369	0.13
50	B₂	1431	1361	50.79
51	B₂	1340	1274	15.67
52	B₂	1207	1148	240.11
53	B₂	1143	1087	1.95
54	B₂	1078	1025	0.01
55	B₂	915	870	2.44
56	B₂	520	495	5.19
57	B₂	252	240	0.68

Unscaled Zero Point Vibrational Energy (zpe) 43017.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 40909.4 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/6-31G*

A	B	C
0.45378	0.02671	0.02596

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.387
C2	0.000	1.171	-0.390
C3	0.000	-1.171	-0.390
C4	0.000	2.374	0.533
C5	0.000	-2.374	0.533
C6	0.000	3.691	-0.232
C7	0.000	-3.691	-0.232
H8	0.887	1.196	-1.049
H9	-0.887	1.196	-1.049
H10	-0.887	-1.196	-1.049
H11	0.887	-1.196	-1.049
H12	0.879	2.311	1.186
H13	-0.879	2.311	1.186
H14	-0.879	-2.311	1.186
H15	0.879	-2.311	1.186
H16	0.000	4.546	0.452
H17	-0.885	3.781	-0.873
H18	0.885	3.781	-0.873
H19	0.000	-4.546	0.452
H20	0.885	-3.781	-0.873
H21	-0.885	-3.781	-0.873

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		1.4057	1.4057	2.3786	2.3786	3.7427	3.7427	2.0683	2.0683	2.0683	2.0683	2.5982	2.5982	2.5982	2.5982	4.5461	4.0824	4.0824	4.5461	4.0824	4.0824
C2	1.4057		2.3428	1.5161	3.6637	2.5247	4.8652	1.1052	1.1052	2.6122	2.6122	2.1340	2.1340	3.9220	3.9220	3.4777	2.7974	2.7974	5.7788	5.0538	5.0538
C3	1.4057	2.3428		3.6637	1.5161	4.8652	2.5247	2.6122	2.6122	1.1052	1.1052	3.9220	3.9220	2.1340	2.1340	5.7788	5.0538	5.0538	3.4777	2.7974	2.7974
C4	2.3786	1.5161	3.6637		4.7483	1.5231	6.1134	2.1630	2.1630	4.0040	4.0040	1.0967	1.0967	4.8113	4.8113	2.1730	2.1771	2.1771	6.9203	6.3753	6.3753
C5	2.3786	3.6637	1.5161	4.7483		6.1134	1.5231	4.0040	4.0040	2.1630	2.1630	4.8113	4.8113	1.0967	1.0967	6.9203	6.3753	6.3753	2.1730	2.1771	2.1771
C6	3.7427	2.5247	4.8652	1.5231	6.1134		7.3824	2.7717	2.7717	5.0333	5.0333	2.1652	2.1652	6.2296	6.2296	1.0945	1.0964	1.0964	8.2652	7.5515	7.5515
C7	3.7427	4.8652	2.5247	6.1134	1.5231	7.3824		5.0333	5.0333	2.7717	2.7717	6.2296	6.2296	2.1652	2.1652	8.2652	7.5515	7.5515	1.0945	1.0964	1.0964
H8	2.0683	1.1052	2.6122	2.1630	4.0040	2.7717	5.0333		1.7737	2.9771	2.3911	2.4976	3.0589	4.5175	4.1580	3.7766	3.1389	2.5913	6.0001	4.9795	5.2852
H9	2.0683	1.1052	2.6122	2.1630	4.0040	2.7717	5.0333	1.7737		2.3911	2.9771	3.0589	2.4976	4.1580	4.5175	3.7766	2.5913	3.1389	6.0001	5.2852	4.9795
H10	2.0683	2.6122	1.1052	4.0040	2.1630	5.0333	2.7717	2.9771	2.3911		1.7737	4.5175	4.1580	2.4976	3.0589	6.0001	4.9795	5.2852	3.7766	3.1389	2.5913
H11	2.0683	2.6122	1.1052	4.0040	2.1630	5.0333	2.7717	2.3911	2.9771	1.7737		4.1580	4.5175	3.0589	2.4976	6.0001	5.2852	4.9795	3.7766	2.5913	3.1389
H12	2.5982	2.1340	3.9220	1.0967	4.8113	2.1652	6.2296	2.4976	3.0589	4.5175	4.1580		1.7581	4.9449	4.6218	2.5111	3.0842	2.5302	6.9515	6.4304	6.6679
H13	2.5982	2.1340	3.9220	1.0967	4.8113	2.1652	6.2296	3.0589	2.4976	4.1580	4.5175	1.7581		4.6218	4.9449	2.5111	2.5302	3.0842	6.9515	6.6679	6.4304
H14	2.5982	3.9220	2.1340	4.8113	1.0967	6.2296	2.1652	4.5175	4.1580	2.4976	3.0589	4.9449	4.6218		1.7581	6.9515	6.4304	6.6679	2.5111	3.0842	2.5302
H15	2.5982	3.9220	2.1340	4.8113	1.0967	6.2296	2.1652	4.1580	4.5175	3.0589	2.4976	4.6218	4.9449	1.7581		6.9515	6.6679	6.4304	2.5111	2.5302	3.0842
H16	4.5461	3.4777	5.7788	2.1730	6.9203	1.0945	8.2652	3.7766	3.7766	6.0001	6.0001	2.5111	2.5111	6.9515	6.9515		1.7677	1.7677	9.0913	8.4777	8.4777
H17	4.0824	2.7974	5.0538	2.1771	6.3753	1.0964	7.5515	3.1389	2.5913	4.9795	5.2852	3.0842	2.5302	6.4304	6.6679	1.7677		1.7691	8.4777	7.7659	7.5617
H18	4.0824	2.7974	5.0538	2.1771	6.3753	1.0964	7.5515	2.5913	3.1389	5.2852	4.9795	2.5302	3.0842	6.6679	6.4304	1.7677	1.7691		8.4777	7.5617	7.7659
H19	4.5461	5.7788	3.4777	6.9203	2.1730	8.2652	1.0945	6.0001	6.0001	3.7766	3.7766	6.9515	6.9515	2.5111	2.5111	9.0913	8.4777	8.4777		1.7677	1.7677
H20	4.0824	5.0538	2.7974	6.3753	2.1771	7.5515	1.0964	4.9795	5.2852	3.1389	2.5913	6.4304	6.6679	3.0842	2.5302	8.4777	7.7659	7.5617	1.7677		1.7691
H21	4.0824	5.0538	2.7974	6.3753	2.1771	7.5515	1.0964	5.2852	4.9795	2.5913	3.1389	6.6679	6.4304	2.5302	3.0842	8.4777	7.5617	7.7659	1.7677	1.7691

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	108.940	O1	C2	H8	110.354
O1	C2	H9	110.354	O1	C3	C5	108.940
O1	C3	H10	110.354	O1	C3	H11	110.354
C2	O1	C3	112.888	C2	C4	C6	112.347
C2	C4	H12	108.456	C2	C4	H13	108.456
C3	C5	C7	112.347	C3	C5	H14	108.456
C3	C5	H15	108.456	C4	C2	H8	110.226
C4	C2	H9	110.226	C4	C6	H16	111.174
C4	C6	H17	111.385	C4	C6	H18	111.385
C5	C3	H10	110.226	C5	C3	H11	110.226
C5	C7	H19	111.174	C5	C7	H20	111.385
C5	C7	H21	111.385	C6	C4	H12	110.414
C6	C4	H13	110.414	C7	C5	H14	110.414
C7	C5	H15	110.414	H8	C2	H9	106.729
H10	C3	H11	106.729	H12	C4	H13	106.554
H14	C5	H15	106.554	H16	C6	H17	107.570
H16	C6	H18	107.570	H17	C6	H18	107.560
H19	C7	H20	107.570	H19	C7	H21	107.570
H20	C7	H21	107.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.481
2	C	-0.041
3	C	-0.041
4	C	-0.331
5	C	-0.331
6	C	-0.525
7	C	-0.525
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.176
13	H	0.176
14	H	0.176
15	H	0.176
16	H	0.176
17	H	0.169
18	H	0.169
19	H	0.176
20	H	0.169
21	H	0.169

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	-0.903	0.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.555	0.000	0.000
y	0.000	-43.107	0.000
z	0.000	0.000	-46.612

Traceless
	x	y	z
x	-0.696	0.000	0.000
y	0.000	2.977	0.000
z	0.000	0.000	-2.281

Polar
3z²-r²	-4.562
x²-y²	-2.448
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	9.052	0.000	0.000
y	0.000	12.667	0.000
z	0.000	0.000	9.269

<r²> (average value of r²) Å²

<r²>	431.283
(<r²>)^1/2	20.767

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-311.934817
Energy at 298.15K	-311.950573
HF Energy	-311.934817
Nuclear repulsion energy	326.055619

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3013	5.36
2	A	3145	2991	55.41
3	A	3113	2960	12.39
4	A	3072	2921	0.84
5	A	3071	2920	9.51
6	A	3018	2870	7.60
7	A	2988	2842	95.79
8	A	1560	1484	1.97
9	A	1538	1463	4.91
10	A	1523	1448	7.29
11	A	1506	1432	1.06
12	A	1471	1399	3.03
13	A	1437	1366	2.27
14	A	1395	1327	0.29
15	A	1331	1266	3.28
16	A	1284	1221	0.19
17	A	1198	1140	8.06
18	A	1162	1105	10.73
19	A	1109	1055	6.37
20	A	976	928	6.50
21	A	933	887	7.64
22	A	922	877	0.08
23	A	762	724	0.14
24	A	488	464	0.10
25	A	338	322	0.34
26	A	273	260	0.66
27	A	169	161	0.05
28	A	113	108	0.01
29	A	46	44	0.00
30	B	3168	3013	48.00
31	B	3145	2991	27.46
32	B	3112	2960	27.99
33	B	3071	2921	80.74
34	B	3071	2920	35.47
35	B	3015	2867	111.08
36	B	2977	2831	14.43
37	B	1539	1463	0.02
38	B	1536	1461	15.30
39	B	1522	1447	9.12
40	B	1506	1432	4.50
41	B	1438	1367	15.29
42	B	1417	1348	41.23
43	B	1389	1321	24.27
44	B	1322	1257	3.32
45	B	1293	1230	6.77
46	B	1210	1150	139.50
47	B	1196	1137	45.71
48	B	1127	1071	16.44
49	B	1045	994	30.53
50	B	946	900	1.37
51	B	901	857	0.38
52	B	795	756	3.70
53	B	504	480	1.07
54	B	327	311	0.62
55	B	224	213	2.38
56	B	171	163	4.23
57	B	77	73	1.36

Unscaled Zero Point Vibrational Energy (zpe) 43074.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 40964.3 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/6-31G*

A	B	C
0.17887	0.03752	0.03565

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.116
C2	0.021	1.173	0.892
C3	-0.021	-1.173	0.892
C4	0.000	2.375	-0.034
C5	0.000	-2.375	-0.034
C6	-1.262	2.446	-0.885
C7	1.262	-2.446	-0.885
H8	-0.854	1.198	1.567
H9	0.922	1.192	1.530
H10	0.854	-1.198	1.567
H11	-0.922	-1.192	1.530
H12	0.886	2.329	-0.679
H13	0.100	3.281	0.578
H14	-0.886	-2.329	-0.679
H15	-0.100	-3.281	0.578
H16	-1.239	3.308	-1.559
H17	-1.368	1.540	-1.489
H18	-2.156	2.535	-0.256
H19	1.239	-3.308	-1.559
H20	1.368	-1.540	-1.489
H21	2.156	-2.535	-0.256

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		1.4067	1.4067	2.3795	2.3795	2.9283	2.9283	2.0661	2.0658	2.0661	2.0658	2.6158	3.3145	2.6158	3.3145	3.9098	2.6115	3.3486	3.9098	2.6115	3.3486
C2	1.4067		2.3469	1.5170	3.6669	2.5337	4.2182	1.1054	1.1040	2.6022	2.6246	2.1338	2.1322	3.9442	4.4666	3.4860	2.7805	2.8123	5.2512	3.8532	4.4304
C3	1.4067	2.3469		3.6669	1.5170	4.2182	2.5337	2.6022	2.6246	1.1054	1.1040	3.9442	4.4666	2.1338	2.1322	5.2512	3.8532	4.4304	3.4860	2.7805	2.8123
C4	2.3795	1.5170	3.6669		4.7495	1.5232	5.0549	2.1631	2.1665	4.0068	4.0018	1.0972	1.0977	4.8298	5.6892	2.1755	2.1642	2.1729	6.0131	4.3950	5.3670
C5	2.3795	3.6669	1.5170	4.7495		5.0549	1.5232	4.0068	4.0018	2.1631	2.1665	4.8298	5.6892	1.0972	1.0977	6.0131	4.3950	5.3670	2.1755	2.1642	2.1729
C6	2.9283	2.5337	4.2182	1.5232	5.0549		5.5038	2.7813	3.4882	4.8745	4.3788	2.1609	2.1657	4.7939	6.0231	1.0950	1.0937	1.0967	6.3101	4.8132	6.0732
C7	2.9283	4.2182	2.5337	5.0549	1.5232	5.5038		4.8745	4.3788	2.7813	3.4882	4.7939	6.0231	2.1609	2.1657	6.3101	4.8132	6.0732	1.0950	1.0937	1.0967
H8	2.0661	1.1054	2.6022	2.1631	4.0068	2.7813	4.8745		1.7764	2.9418	2.3906	3.0586	2.4958	4.1813	4.6478	3.7915	3.1180	2.6090	5.8700	4.6661	5.1299
H9	2.0658	1.1040	2.6246	2.1665	4.0018	3.4882	4.3788	1.7764		2.3906	3.0135	2.4843	2.4381	4.5325	4.6854	4.3230	3.8046	3.8030	5.4670	4.0956	4.3128
H10	2.0661	2.6022	1.1054	4.0068	2.1631	4.8745	2.7813	2.9418	2.3906		1.7764	4.1813	4.6478	3.0586	2.4958	5.8700	4.6661	5.1299	3.7915	3.1180	2.6090
H11	2.0658	2.6246	1.1040	4.0018	2.1665	4.3788	3.4882	2.3906	3.0135	1.7764		4.5325	4.6854	2.4843	2.4381	5.4670	4.0956	4.3128	4.3230	3.8046	3.8030
H12	2.6158	2.1338	3.9442	1.0972	4.8298	2.1609	4.7939	3.0586	2.4843	4.1813	4.5325		1.7615	4.9840	5.8328	2.5004	2.5217	3.0782	5.7164	3.9825	5.0450
H13	3.3145	2.1322	4.4666	1.0977	5.6892	2.1657	6.0231	2.4958	2.4381	4.6478	4.6854	1.7615		5.8328	6.5644	2.5220	3.0748	2.5177	7.0197	5.3963	6.2245
H14	2.6158	3.9442	2.1338	4.8298	1.0972	4.7939	2.1609	4.1813	4.5325	3.0586	2.4843	4.9840	5.8328		1.7615	5.7164	3.9825	5.0450	2.5004	2.5217	3.0782
H15	3.3145	4.4666	2.1322	5.6892	1.0977	6.0231	2.1657	4.6478	4.6854	2.4958	2.4381	5.8328	6.5644	1.7615		7.0197	5.3963	6.2245	2.5220	3.0748	2.5177
H16	3.9098	3.4860	5.2512	2.1755	6.0131	1.0950	6.3101	3.7915	4.3230	5.8700	5.4670	2.5004	2.5220	5.7164	7.0197		1.7739	1.7706	7.0655	5.5055	6.8827
H17	2.6115	2.7805	3.8532	2.1642	4.3950	1.0937	4.8132	3.1180	3.8046	4.6661	4.0956	2.5217	3.0748	3.9825	5.3963	1.7739		1.7697	5.5055	4.1198	5.5268
H18	3.3486	2.8123	4.4304	2.1729	5.3670	1.0967	6.0732	2.6090	3.8030	5.1299	4.3128	3.0782	2.5177	5.0450	6.2245	1.7706	1.7697		6.8827	5.5268	6.6557
H19	3.9098	5.2512	3.4860	6.0131	2.1755	6.3101	1.0950	5.8700	5.4670	3.7915	4.3230	5.7164	7.0197	2.5004	2.5220	7.0655	5.5055	6.8827		1.7739	1.7706
H20	2.6115	3.8532	2.7805	4.3950	2.1642	4.8132	1.0937	4.6661	4.0956	3.1180	3.8046	3.9825	5.3963	2.5217	3.0748	5.5055	4.1198	5.5268	1.7739		1.7697
H21	3.3486	4.4304	2.8123	5.3670	2.1729	6.0732	1.0967	5.1299	4.3128	2.6090	3.8030	5.0450	6.2245	3.0782	2.5177	6.8827	5.5268	6.6557	1.7706	1.7697

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	108.893	O1	C2	H8	110.091
O1	C2	H9	110.147	O1	C3	C5	108.893
O1	C3	H10	110.091	O1	C3	H11	110.147
C2	O1	C3	113.068	C2	C4	C6	112.898
C2	C4	H12	108.348	C2	C4	H13	108.196
C3	C5	C7	112.898	C3	C5	H14	108.348
C3	C5	H15	108.196	C4	C2	H8	110.160
C4	C2	H9	110.508	C4	C6	H16	111.332
C4	C6	H17	110.510	C4	C6	H18	111.022
C5	C3	H10	110.160	C5	C3	H11	110.508
C5	C7	H19	111.332	C5	C7	H20	110.510
C5	C7	H21	111.022	C6	C4	H12	110.044
C6	C4	H13	110.389	C7	C5	H14	110.044
C7	C5	H15	110.389	H8	C2	H9	107.032
H10	C3	H11	107.032	H12	C4	H13	106.748
H14	C5	H15	106.748	H16	C6	H17	108.282
H16	C6	H18	107.773	H17	C6	H18	107.788
H19	C7	H20	108.282	H19	C7	H21	107.773
H20	C7	H21	107.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.471
2	C	-0.051
3	C	-0.051
4	C	-0.334
5	C	-0.334
6	C	-0.513
7	C	-0.513
8	H	0.137
9	H	0.142
10	H	0.137
11	H	0.142
12	H	0.175
13	H	0.161
14	H	0.175
15	H	0.161
16	H	0.167
17	H	0.190
18	H	0.162
19	H	0.167
20	H	0.190
21	H	0.162

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	0.950	0.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.369	0.341	0.000
y	0.341	-43.516	0.000
z	0.000	0.000	-45.272

Traceless
	x	y	z
x	-1.975	0.341	0.000
y	0.341	2.304	0.000
z	0.000	0.000	-0.329

Polar
3z²-r²	-0.658
x²-y²	-2.852
xy	0.341
xz	0.000
yz	0.000

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

	x	y	z
x	9.499	-0.495	0.000
y	-0.495	11.589	0.000
z	0.000	0.000	9.615

<r²> (average value of r²) Å²

<r²>	341.306
(<r²>)^1/2	18.474

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

using model chemistry: HSEh1PBE/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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