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	hartrees
Energy at 0K	-233.275975
Energy at 298.15K	-233.285713
Nuclear repulsion energy	215.046561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3118	14.35
2	A	3186	3041	10.36
3	A	3176	3032	35.36
4	A	3172	3028	16.34
5	A	3166	3022	1.60
6	A	3143	3000	5.95
7	A	3111	2970	16.71
8	A	3079	2940	10.75
9	A	3057	2919	23.11
10	A	3044	2906	21.09
11	A	1764	1684	0.69
12	A	1734	1656	9.07
13	A	1559	1488	12.39
14	A	1550	1480	9.91
15	A	1527	1458	16.26
16	A	1494	1426	2.53
17	A	1465	1398	7.50
18	A	1395	1331	1.03
19	A	1377	1315	0.44
20	A	1368	1306	2.87
21	A	1355	1293	0.50
22	A	1273	1215	1.06
23	A	1164	1111	5.75
24	A	1139	1087	3.87
25	A	1111	1060	0.64
26	A	1064	1016	3.96
27	A	1055	1007	10.67
28	A	1028	981	42.55
29	A	1002	956	38.08
30	A	981	936	28.13
31	A	927	885	1.60
32	A	913	871	3.89
33	A	805	768	0.68
34	A	623	595	7.40
35	A	558	532	10.71
36	A	477	456	0.32
37	A	329	314	0.75
38	A	289	276	1.99
39	A	207	197	1.83
40	A	158	150	0.59
41	A	133	127	0.04
42	A	76	72	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	2.733	0.460	0.037
H2	2.952	1.296	-0.639
H3	2.665	0.851	1.057
H4	3.584	-0.229	-0.012
C5	1.459	-0.232	-0.362
H6	1.431	-0.646	-1.369
C7	0.393	-0.367	0.425
H8	0.407	0.052	1.430
C9	-0.880	-1.062	0.024
H10	-0.745	-1.556	-0.949
H11	-1.108	-1.856	0.750
C12	-2.073	-0.131	-0.057
H13	-3.043	-0.620	-0.121
C14	-1.999	1.196	-0.067
H15	-2.888	1.814	-0.135
H16	-1.043	1.707	-0.017

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0971	1.0942	1.0972	1.5039	2.2125	2.5121	2.7418	3.9202	4.1391	4.5419	4.8433	5.8785	4.7901	5.7840	3.9766
H2	1.0971		1.7769	1.7664	2.1544	2.5726	3.2323	3.5081	4.5478	4.6796	5.3247	5.2564	6.3154	4.9853	5.8845	4.0641
H3	1.0942	1.7769		1.7764	2.1541	3.1060	2.6543	2.4241	4.1582	4.6307	4.6540	4.9657	6.0115	4.8105	5.7607	3.9544
H4	1.0972	1.7664	1.7764		2.1545	2.5788	3.2245	3.5012	4.5414	4.6238	5.0249	5.6589	6.6402	5.7632	6.7885	5.0163
C5	1.5039	2.1544	2.1541	2.1545		1.0893	1.3316	2.0971	2.5112	2.6370	3.2347	3.5465	4.5250	3.7526	4.8091	3.1834
H6	2.2125	2.5726	3.1060	2.5788	1.0893		2.0914	3.0613	2.7300	2.3958	3.5215	3.7773	4.6452	4.1056	5.1213	3.6722
C7	2.5121	3.2323	2.6543	3.2245	1.3316	2.0914		1.0892	1.5044	2.1437	2.1393	2.5238	3.4885	2.8995	3.9791	2.5606
H8	2.7418	3.5081	2.4241	3.5012	2.0971	3.0613	1.0892		2.2078	3.0940	2.5301	2.8977	3.8423	3.0560	4.0507	2.6329
C9	3.9202	4.5478	4.1582	4.5414	2.5112	2.7300	1.5044	2.2078		1.0994	1.1002	1.5156	2.2128	2.5217	3.5110	2.7734
H10	4.1391	4.6796	4.6307	4.6238	2.6370	2.3958	2.1437	3.0940	1.0994		1.7625	2.1428	2.6161	3.1506	4.0760	3.4065
H11	4.5419	5.3247	4.6540	5.0249	3.2347	3.5215	2.1393	2.5301	1.1002	1.7625		2.1352	2.4559	3.2830	4.1739	3.6450
C12	4.8433	5.2564	4.9657	5.6589	3.5465	3.7773	2.5238	2.8977	1.5156	2.1428	2.1352		1.0882	1.3291	2.1101	2.1071
H13	5.8785	6.3154	6.0115	6.6402	4.5250	4.6452	3.4885	3.8423	2.2128	2.6161	2.4559	1.0882		2.0956	2.4392	3.0702
C14	4.7901	4.9853	4.8105	5.7632	3.7526	4.1056	2.8995	3.0560	2.5217	3.1506	3.2830	1.3291	2.0956		1.0845	1.0852
H15	5.7840	5.8845	5.7607	6.7885	4.8091	5.1213	3.9791	4.0507	3.5110	4.0760	4.1739	2.1101	2.4392	1.0845		1.8517
H16	3.9766	4.0641	3.9544	5.0163	3.1834	3.6722	2.5606	2.6329	2.7734	3.4065	3.6450	2.1071	3.0702	1.0852	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.202	C1	C5	C7	124.627
H2	C1	H3	108.371	H2	C1	H4	107.222
H2	C1	C5	110.885	H3	C1	H4	108.317
H3	C1	C5	111.030	H4	C1	C5	110.882
C5	C7	H8	119.726	C5	C7	C9	124.504
H6	C5	C7	119.171	C7	C9	H10	109.857
C7	C9	H11	109.468	C7	C9	C12	113.378
H8	C7	C9	115.767	C9	C12	H13	115.406
C9	C12	C14	124.725	H10	C9	H11	106.507
H10	C9	C12	109.014	H11	C9	C12	108.378
C12	C14	H15	121.588	C12	C14	H16	121.231
H13	C12	C14	119.865	H15	C14	H16	117.178

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: mPW1PW91/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.675
2	H	0.227
3	H	0.221
4	H	0.227
5	C	-0.198
6	H	0.208
7	C	-0.181
8	H	0.212
9	C	-0.537
10	H	0.237
11	H	0.236
12	C	-0.186
13	H	0.212
14	C	-0.428
15	H	0.207
16	H	0.217

	x	y	z	Total
	0.324	-0.215	-0.044	0.391
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	229.652
(<r²>)^1/2	15.154

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)