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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-311.972577
Energy at 298.15K	-311.987875
HF Energy	-311.972577
Nuclear repulsion energy	313.580191

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	3019	39.49
2	A₁	2971	2951	61.85
3	A₁	2964	2943	6.30
4	A₁	2871	2852	97.90
5	A₁	1478	1468	3.19
6	A₁	1456	1446	6.35
7	A₁	1442	1432	0.05
8	A₁	1395	1385	0.75
9	A₁	1359	1350	2.73
10	A₁	1290	1281	1.50
11	A₁	1138	1130	1.49
12	A₁	1039	1032	5.88
13	A₁	974	968	17.75
14	A₁	897	891	8.08
15	A₁	418	415	0.39
16	A₁	310	308	0.25
17	A₁	100	99	0.14
18	A₂	3030	3009	0.00
19	A₂	3001	2981	0.00
20	A₂	2889	2870	0.00
21	A₂	1448	1438	0.00
22	A₂	1270	1262	0.00
23	A₂	1221	1212	0.00
24	A₂	1134	1126	0.00
25	A₂	868	862	0.00
26	A₂	742	737	0.00
27	A₂	222	220	0.00
28	A₂	137	136	0.00
29	A₂	77	76	0.00
30	B₁	3030	3009	106.97
31	B₁	3001	2981	8.81
32	B₁	2884	2864	112.05
33	B₁	1448	1438	14.71
34	B₁	1272	1263	0.72
35	B₁	1226	1218	2.96
36	B₁	1157	1149	3.91
37	B₁	880	874	2.83
38	B₁	743	738	4.50
39	B₁	222	220	0.21
40	B₁	150	149	4.17
41	B₁	56	55	0.20
42	B₂	3040	3019	21.16
43	B₂	2971	2950	8.38
44	B₂	2963	2943	33.38
45	B₂	2860	2840	18.16
46	B₂	1464	1454	7.88
47	B₂	1452	1442	0.01
48	B₂	1441	1431	3.13
49	B₂	1360	1351	8.89
50	B₂	1346	1337	20.16
51	B₂	1277	1268	8.44
52	B₂	1109	1101	248.52
53	B₂	1092	1085	2.18
54	B₂	1030	1022	0.13
55	B₂	875	869	1.91
56	B₂	500	497	4.90
57	B₂	241	239	0.51

Unscaled Zero Point Vibrational Energy (zpe) 41134.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 40851.1 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 PBEPBE/cc-pVTZ

A	B	C
0.44876	0.02638	0.02563

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.404
C2	0.000	1.182	-0.385
C3	0.000	-1.182	-0.385
C4	0.000	2.394	0.534
C5	0.000	-2.394	0.534
C6	0.000	3.711	-0.243
C7	0.000	-3.711	-0.243
H8	0.892	1.200	-1.046
H9	-0.892	1.200	-1.046
H10	-0.892	-1.200	-1.046
H11	0.892	-1.200	-1.046
H12	0.882	2.336	1.189
H13	-0.882	2.336	1.189
H14	-0.882	-2.336	1.189
H15	0.882	-2.336	1.189
H16	0.000	4.572	0.438
H17	-0.887	3.797	-0.887
H18	0.887	3.797	-0.887
H19	0.000	-4.572	0.438
H20	0.887	-3.797	-0.887
H21	-0.887	-3.797	-0.887

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		1.4209	1.4209	2.3974	2.3974	3.7666	3.7666	2.0827	2.0827	2.0827	2.0827	2.6179	2.6179	2.6179	2.6179	4.5726	4.1076	4.1076	4.5726	4.1076	4.1076
C2	1.4209		2.3639	1.5206	3.6919	2.5326	4.8946	1.1102	1.1102	2.6280	2.6280	2.1422	2.1422	3.9540	3.9540	3.4888	2.8069	2.8069	5.8129	5.0823	5.0823
C3	1.4209	2.3639		3.6919	1.5206	4.8946	2.5326	2.6280	2.6280	1.1102	1.1102	3.9540	3.9540	2.1422	2.1422	5.8129	5.0823	5.0823	3.4888	2.8069	2.8069
C4	2.3974	1.5206	3.6919		4.7878	1.5287	6.1537	2.1715	2.1715	4.0258	4.0258	1.1008	1.1008	4.8562	4.8562	2.1807	2.1854	2.1854	6.9670	6.4136	6.4136
C5	2.3974	3.6919	1.5206	4.7878		6.1537	1.5287	4.0258	4.0258	2.1715	2.1715	4.8562	4.8562	1.1008	1.1008	6.9670	6.4136	6.4136	2.1807	2.1854	2.1854
C6	3.7666	2.5326	4.8946	1.5287	6.1537		7.4212	2.7825	2.7825	5.0552	5.0552	2.1723	2.1723	6.2765	6.2765	1.0982	1.1001	1.1001	8.3110	7.5873	7.5873
C7	3.7666	4.8946	2.5326	6.1537	1.5287	7.4212		5.0552	5.0552	2.7825	2.7825	6.2765	6.2765	2.1723	2.1723	8.3110	7.5873	7.5873	1.0982	1.1001	1.1001
H8	2.0827	1.1102	2.6280	2.1715	4.0258	2.7825	5.0552		1.7832	2.9902	2.4003	2.5076	3.0716	4.5442	4.1837	3.7906	3.1518	2.6017	6.0265	4.9996	5.3067
H9	2.0827	1.1102	2.6280	2.1715	4.0258	2.7825	5.0552	1.7832		2.4003	2.9902	3.0716	2.5076	4.1837	4.5442	3.7906	2.6017	3.1518	6.0265	5.3067	4.9996
H10	2.0827	2.6280	1.1102	4.0258	2.1715	5.0552	2.7825	2.9902	2.4003		1.7832	4.5442	4.1837	2.5076	3.0716	6.0265	4.9996	5.3067	3.7906	3.1518	2.6017
H11	2.0827	2.6280	1.1102	4.0258	2.1715	5.0552	2.7825	2.4003	2.9902	1.7832		4.1837	4.5442	3.0716	2.5076	6.0265	5.3067	4.9996	3.7906	2.6017	3.1518
H12	2.6179	2.1422	3.9540	1.1008	4.8562	2.1723	6.2765	2.5076	3.0716	4.5442	4.1837		1.7646	4.9946	4.6725	2.5188	3.0950	2.5391	7.0053	6.4753	6.7128
H13	2.6179	2.1422	3.9540	1.1008	4.8562	2.1723	6.2765	3.0716	2.5076	4.1837	4.5442	1.7646		4.6725	4.9946	2.5188	2.5391	3.0950	7.0053	6.7128	6.4753
H14	2.6179	3.9540	2.1422	4.8562	1.1008	6.2765	2.1723	4.5442	4.1837	2.5076	3.0716	4.9946	4.6725		1.7646	7.0053	6.4753	6.7128	2.5188	3.0950	2.5391
H15	2.6179	3.9540	2.1422	4.8562	1.1008	6.2765	2.1723	4.1837	4.5442	3.0716	2.5076	4.6725	4.9946	1.7646		7.0053	6.7128	6.4753	2.5188	2.5391	3.0950
H16	4.5726	3.4888	5.8129	2.1807	6.9670	1.0982	8.3110	3.7906	3.7906	6.0265	6.0265	2.5188	2.5188	7.0053	7.0053		1.7733	1.7733	9.1450	8.5201	8.5201
H17	4.1076	2.8069	5.0823	2.1854	6.4136	1.1001	7.5873	3.1518	2.6017	4.9996	5.3067	3.0950	2.5391	6.4753	6.7128	1.7733		1.7748	8.5201	7.7986	7.5940
H18	4.1076	2.8069	5.0823	2.1854	6.4136	1.1001	7.5873	2.6017	3.1518	5.3067	4.9996	2.5391	3.0950	6.7128	6.4753	1.7733	1.7748		8.5201	7.5940	7.7986
H19	4.5726	5.8129	3.4888	6.9670	2.1807	8.3110	1.0982	6.0265	6.0265	3.7906	3.7906	7.0053	7.0053	2.5188	2.5188	9.1450	8.5201	8.5201		1.7733	1.7733
H20	4.1076	5.0823	2.8069	6.4136	2.1854	7.5873	1.1001	4.9996	5.3067	3.1518	2.6017	6.4753	6.7128	3.0950	2.5391	8.5201	7.7986	7.5940	1.7733		1.7748
H21	4.1076	5.0823	2.8069	6.4136	2.1854	7.5873	1.1001	5.3067	4.9996	2.6017	3.1518	6.7128	6.4753	2.5391	3.0950	8.5201	7.5940	7.7986	1.7733	1.7748

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	109.130	O1	C2	H8	110.134
O1	C2	H9	110.134	O1	C3	C5	109.130
O1	C3	H10	110.134	O1	C3	H11	110.134
C2	O1	C3	112.571	C2	C4	C6	112.309
C2	C4	H12	108.545	C2	C4	H13	108.545
C3	C5	C7	112.309	C3	C5	H14	108.545
C3	C5	H15	108.545	C4	C2	H8	110.286
C4	C2	H9	110.286	C4	C6	H16	111.171
C4	C6	H17	111.425	C4	C6	H18	111.425
C5	C3	H10	110.286	C5	C3	H11	110.286
C5	C7	H19	111.171	C5	C7	H20	111.425
C5	C7	H21	111.425	C6	C4	H12	110.350
C6	C4	H13	110.350	C7	C5	H14	110.350
C7	C5	H15	110.350	H8	C2	H9	106.853
H10	C3	H11	106.853	H12	C4	H13	106.548
H14	C5	H15	106.548	H16	C6	H17	107.539
H16	C6	H18	107.539	H17	C6	H18	107.538
H19	C7	H20	107.539	H19	C7	H21	107.539
H20	C7	H21	107.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.248
2	C	0.048
3	C	0.048
4	C	-0.150
5	C	-0.150
6	C	-0.303
7	C	-0.303
8	H	0.038
9	H	0.038
10	H	0.038
11	H	0.038
12	H	0.086
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.100
17	H	0.090
18	H	0.090
19	H	0.100
20	H	0.090
21	H	0.090

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	-0.787	0.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.562	0.000	0.000
y	0.000	-44.457	0.000
z	0.000	0.000	-47.945

Traceless
	x	y	z
x	-0.361	0.000	0.000
y	0.000	2.796	0.000
z	0.000	0.000	-2.435

Polar
3z²-r²	-4.871
x²-y²	-2.105
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	10.570	0.000	0.000
y	0.000	15.749	0.000
z	0.000	0.000	11.193

<r²> (average value of r²) Å²

<r²>	436.983
(<r²>)^1/2	20.904

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-311.973065
Energy at 298.15K	-311.988559
HF Energy	-311.973065
Nuclear repulsion energy	323.433606

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3030	5.90
2	A	3033	3012	54.37
3	A	2997	2976	11.64
4	A	2968	2947	9.16
5	A	2964	2944	1.32
6	A	2898	2878	16.09
7	A	2872	2852	95.95
8	A	1472	1461	4.23
9	A	1458	1448	4.36
10	A	1444	1434	5.47
11	A	1425	1415	0.77
12	A	1390	1380	4.45
13	A	1355	1345	1.46
14	A	1328	1318	0.37
15	A	1271	1262	2.75
16	A	1222	1214	0.07
17	A	1138	1130	5.08
18	A	1105	1097	7.23
19	A	1056	1049	8.51
20	A	923	917	6.55
21	A	892	885	8.27
22	A	880	874	0.17
23	A	726	721	0.18
24	A	467	463	0.11
25	A	322	320	0.23
26	A	257	256	0.56
27	A	163	162	0.05
28	A	108	107	0.02
29	A	44	44	0.00
30	B	3050	3029	46.34
31	B	3033	3012	24.72
32	B	2997	2976	24.50
33	B	2968	2947	66.43
34	B	2964	2944	44.91
35	B	2892	2872	103.34
36	B	2861	2842	23.87
37	B	1457	1447	6.88
38	B	1453	1443	4.22
39	B	1442	1432	10.77
40	B	1425	1415	5.29
41	B	1358	1349	13.77
42	B	1336	1327	16.01
43	B	1322	1313	19.33
44	B	1261	1252	2.20
45	B	1229	1220	5.94
46	B	1140	1132	4.61
47	B	1113	1106	159.10
48	B	1074	1067	26.43
49	B	996	989	49.48
50	B	903	897	0.86
51	B	860	854	0.49
52	B	760	755	2.60
53	B	482	479	1.26
54	B	314	312	0.62
55	B	210	208	1.63
56	B	160	158	3.28
57	B	72	72	1.15

Unscaled Zero Point Vibrational Energy (zpe) 41179.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 40895.4 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 PBEPBE/cc-pVTZ

A	B	C
0.18081	0.03635	0.03468

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.096
C2	0.015	1.183	0.885
C3	-0.015	-1.183	0.885
C4	0.000	2.397	-0.032
C5	0.000	-2.397	-0.032
C6	-1.273	2.510	-0.871
C7	1.273	-2.510	-0.871
H8	-0.869	1.199	1.557
H9	0.917	1.195	1.529
H10	0.869	-1.199	1.557
H11	-0.917	-1.195	1.529
H12	0.883	2.348	-0.689
H13	0.124	3.295	0.595
H14	-0.883	-2.348	-0.689
H15	-0.124	-3.295	0.595
H16	-1.242	3.389	-1.529
H17	-1.406	1.619	-1.499
H18	-2.162	2.603	-0.230
H19	1.242	-3.389	-1.529
H20	1.406	-1.619	-1.499
H21	2.162	-2.603	-0.230

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		1.4221	1.4221	2.4005	2.4005	2.9757	2.9757	2.0804	2.0797	2.0804	2.0797	2.6281	3.3345	2.6281	3.3345	3.9582	2.6720	3.3999	3.9582	2.6720	3.3999
C2	1.4221		2.3663	1.5215	3.6958	2.5500	4.2783	1.1106	1.1088	2.6182	2.6345	2.1415	2.1341	3.9684	4.4892	3.5031	2.8088	2.8282	5.3138	3.9328	4.4935
C3	1.4221	2.3663		3.6958	1.5215	4.2783	2.5500	2.6182	2.6345	1.1106	1.1088	3.9684	4.4892	2.1415	2.1341	5.3138	3.9328	4.4935	3.5031	2.8088	2.8282
C4	2.4005	1.5215	3.6958		4.7942	1.5291	5.1382	2.1721	2.1734	4.0263	4.0232	1.1014	1.1018	4.8708	5.7275	2.1833	2.1757	2.1812	6.1042	4.5005	5.4516
C5	2.4005	3.6958	1.5215	4.7942		5.1382	1.5291	4.0263	4.0232	2.1721	2.1734	4.8708	5.7275	1.1014	1.1018	6.1042	4.5005	5.4516	2.1833	2.1757	2.1812
C6	2.9757	2.5500	4.2783	1.5291	5.1382		5.6283	2.7892	3.5053	4.9233	4.4292	2.1704	2.1722	4.8764	6.0957	1.0987	1.0977	1.1005	6.4461	4.9614	6.1935
C7	2.9757	4.2783	2.5500	5.1382	1.5291	5.6283		4.9233	4.4292	2.7892	3.5053	4.8764	6.0957	2.1704	2.1722	6.4461	4.9614	6.1935	1.0987	1.0977	1.1005
H8	2.0804	1.1106	2.6182	2.1721	4.0263	2.7892	4.9233		1.7859	2.9611	2.3947	3.0715	2.5111	4.1977	4.6552	3.8029	3.1310	2.6150	5.9184	4.7384	5.1805
H9	2.0797	1.1088	2.6345	2.1734	4.0232	3.5053	4.4292	1.7859		2.3947	3.0128	2.4998	2.4308	4.5512	4.7029	4.3389	3.8398	3.8154	5.5207	4.1628	4.3677
H10	2.0804	2.6182	1.1106	4.0263	2.1721	4.9233	2.7892	2.9611	2.3947		1.7859	4.1977	4.6552	3.0715	2.5111	5.9184	4.7384	5.1805	3.8029	3.1310	2.6150
H11	2.0797	2.6345	1.1088	4.0232	2.1734	4.4292	3.5053	2.3947	3.0128	1.7859		4.5512	4.7029	2.4998	2.4308	5.5207	4.1628	4.3677	4.3389	3.8398	3.8154
H12	2.6281	2.1415	3.9684	1.1014	4.8708	2.1704	4.8764	3.0715	2.4998	4.1977	4.5512		1.7662	5.0168	5.8734	2.5112	2.5355	3.0907	5.8091	4.0820	5.1343
H13	3.3345	2.1341	4.4892	1.1018	5.7275	2.1722	6.0957	2.5111	2.4308	4.6552	4.7029	1.7662		5.8734	6.5938	2.5269	3.0874	2.5269	7.1014	5.4924	6.2944
H14	2.6281	3.9684	2.1415	4.8708	1.1014	4.8764	2.1704	4.1977	4.5512	3.0715	2.4998	5.0168	5.8734		1.7662	5.8091	4.0820	5.1343	2.5112	2.5355	3.0907
H15	3.3345	4.4892	2.1341	5.7275	1.1018	6.0957	2.1722	4.6552	4.7029	2.5111	2.4308	5.8734	6.5938	1.7662		7.1014	5.4924	6.2944	2.5269	3.0874	2.5269
H16	3.9582	3.5031	5.3138	2.1833	6.1042	1.0987	6.4461	3.8029	4.3389	5.9184	5.5207	2.5112	2.5269	5.8091	7.1014		1.7781	1.7760	7.2186	5.6647	7.0133
H17	2.6720	2.8088	3.9328	2.1757	4.5005	1.0977	4.9614	3.1310	3.8398	4.7384	4.1628	2.5355	3.0874	4.0820	5.4924	1.7781		1.7755	5.6647	4.2883	5.6720
H18	3.3999	2.8282	4.4935	2.1812	5.4516	1.1005	6.1935	2.6150	3.8154	5.1805	4.3677	3.0907	2.5269	5.1343	6.2944	1.7760	1.7755		7.0133	5.6720	6.7687
H19	3.9582	5.3138	3.5031	6.1042	2.1833	6.4461	1.0987	5.9184	5.5207	3.8029	4.3389	5.8091	7.1014	2.5112	2.5269	7.2186	5.6647	7.0133		1.7781	1.7760
H20	2.6720	3.9328	2.8088	4.5005	2.1757	4.9614	1.0977	4.7384	4.1628	3.1310	3.8398	4.0820	5.4924	2.5355	3.0874	5.6647	4.2883	5.6720	1.7781		1.7755
H21	3.3999	4.4935	2.8282	5.4516	2.1812	6.1935	1.1005	5.1805	4.3677	2.6150	3.8154	5.1343	6.2944	3.0907	2.5269	7.0133	5.6720	6.7687	1.7760	1.7755

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	109.227	O1	C2	H8	109.841
O1	C2	H9	109.895	O1	C3	C5	109.227
O1	C3	H10	109.841	O1	C3	H11	109.895
C2	O1	C3	112.602	C2	C4	C6	113.416
C2	C4	H12	108.397	C2	C4	H13	107.814
C3	C5	C7	113.416	C3	C5	H14	108.397
C3	C5	H15	107.814	C4	C2	H8	110.247
C4	C2	H9	110.453	C4	C6	H16	111.310
C4	C6	H17	110.769	C4	C6	H18	111.039
C5	C3	H10	110.247	C5	C3	H11	110.453
C5	C7	H19	111.310	C5	C7	H20	110.769
C5	C7	H21	111.039	C6	C4	H12	110.128
C6	C4	H13	110.250	C7	C5	H14	110.128
C7	C5	H15	110.250	H8	C2	H9	107.158
H10	C3	H11	107.158	H12	C4	H13	106.574
H14	C5	H15	106.574	H16	C6	H17	108.109
H16	C6	H18	107.714	H17	C6	H18	107.751
H19	C7	H20	108.109	H19	C7	H21	107.714
H20	C7	H21	107.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.262
2	C	0.036
3	C	0.036
4	C	-0.148
5	C	-0.148
6	C	-0.290
7	C	-0.290
8	H	0.039
9	H	0.052
10	H	0.039
11	H	0.052
12	H	0.084
13	H	0.079
14	H	0.084
15	H	0.079
16	H	0.093
17	H	0.104
18	H	0.083
19	H	0.093
20	H	0.104
21	H	0.083

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	0.873	0.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.600	0.391	0.000
y	0.391	-44.529	0.000
z	0.000	0.000	-46.691

Traceless
	x	y	z
x	-1.990	0.391	0.000
y	0.391	2.617	0.000
z	0.000	0.000	-0.627

Polar
3z²-r²	-1.253
x²-y²	-3.071
xy	0.391
xz	0.000
yz	0.000

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

	x	y	z
x	11.444	-0.661	0.000
y	-0.661	14.050	0.000
z	0.000	0.000	11.623

<r²> (average value of r²) Å²

<r²>	350.138
(<r²>)^1/2	18.712

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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