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	hartrees
Energy at 0K	-234.544539
Energy at 298.15K	-234.554036
HF Energy	-234.544539
Nuclear repulsion energy	214.134364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3125	19.61
2	A	3090	3045	9.19
3	A	3073	3029	27.81
4	A	3073	3028	65.36
5	A	3064	3020	4.97
6	A	3046	3002	7.08
7	A	3009	2966	23.79
8	A	2971	2928	16.80
9	A	2963	2920	40.18
10	A	2940	2897	34.28
11	A	1698	1673	1.36
12	A	1663	1639	18.55
13	A	1467	1446	10.84
14	A	1454	1433	6.44
15	A	1440	1420	14.13
16	A	1418	1398	1.94
17	A	1387	1367	2.57
18	A	1337	1318	0.84
19	A	1313	1294	1.17
20	A	1306	1287	2.80
21	A	1291	1272	2.55
22	A	1203	1186	1.43
23	A	1114	1098	4.34
24	A	1089	1073	6.40
25	A	1044	1029	0.50
26	A	1026	1011	4.42
27	A	1006	992	11.78
28	A	977	963	34.77
29	A	946	932	10.64
30	A	909	896	32.99
31	A	898	885	2.75
32	A	873	861	3.21
33	A	762	751	0.28
34	A	589	581	4.71
35	A	536	528	8.91
36	A	460	454	0.40
37	A	315	310	0.40
38	A	277	273	1.90
39	A	203	200	1.22
40	A	153	151	0.58
41	A	127	125	0.06
42	A	67	66	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.757	0.469	0.025
H2	2.988	1.275	-0.685
H3	2.691	0.906	1.028
H4	3.614	-0.219	0.008
C5	1.488	-0.235	-0.351
H6	1.466	-0.694	-1.343
C7	0.406	-0.340	0.425
H8	0.415	0.126	1.413
C9	-0.863	-1.046	0.044
H10	-0.722	-1.579	-0.909
H11	-1.084	-1.830	0.787
C12	-2.079	-0.157	-0.070
H13	-3.031	-0.684	-0.166
C14	-2.075	1.178	-0.071
H15	-2.997	1.745	-0.165
H16	-1.150	1.744	0.014

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0989	1.0956	1.0990	1.4997	2.2122	2.5188	2.7441	3.9243	4.1447	4.5412	4.8780	5.9049	4.8845	5.8975	4.1098
H2	1.0989		1.7771	1.7617	2.1552	2.5749	3.2421	3.5136	4.5553	4.6873	5.3287	5.3021	6.3513	5.1010	6.0266	4.2228
H3	1.0956	1.7771		1.7768	2.1568	3.1118	2.6719	2.4367	4.1723	4.6456	4.6687	5.0092	6.0576	4.8984	5.8726	4.0599
H4	1.0990	1.7617	1.7768		2.1564	2.5822	3.2376	3.5111	4.5529	4.6367	5.0277	5.6945	6.6635	5.8582	6.8993	5.1525
C5	1.4997	2.1552	2.1568	2.1564		1.0932	1.3358	2.0963	2.5177	2.6465	3.2332	3.5794	4.5447	3.8429	4.9068	3.3182
H6	2.2122	2.5749	3.1118	2.5822	1.0932		2.0916	3.0616	2.7331	2.4002	3.5113	3.8051	4.6479	4.2018	5.2207	3.8246
C7	2.5188	3.2421	2.6719	3.2376	1.3358	2.0916		1.0926	1.5009	2.1420	2.1379	2.5407	3.5040	2.9502	4.0349	2.6334
H8	2.7441	3.5136	2.4367	3.5111	2.0963	3.0616	1.0926		2.2092	3.0975	2.5428	2.9157	3.8760	3.0836	4.0939	2.6507
C9	3.9243	4.5553	4.1723	4.5529	2.5177	2.7331	1.5009	2.2092		1.1010	1.1025	1.5114	2.2080	2.5352	3.5203	2.8054
H10	4.1447	4.6873	4.6456	4.6367	2.6465	2.4002	2.1420	3.0975	1.1010		1.7518	2.1379	2.5848	3.1832	4.0966	3.4761
H11	4.5412	5.3287	4.6687	5.0277	3.2332	3.5113	2.1379	2.5428	1.1025	1.7518		2.1271	2.4516	3.2809	4.1655	3.6578
C12	4.8780	5.3021	5.0092	5.6945	3.5794	3.8051	2.5407	2.9157	1.5114	2.1379	2.1271		1.0921	1.3344	2.1140	2.1179
H13	5.9049	6.3513	6.0576	6.6635	4.5447	4.6479	3.5040	3.8760	2.2080	2.5848	2.4516	1.0921		2.0953	2.4298	3.0773
C14	4.8845	5.1010	4.8984	5.8582	3.8429	4.2018	2.9502	3.0836	2.5352	3.1832	3.2809	1.3344	2.0953		1.0874	1.0881
H15	5.8975	6.0266	5.8726	6.8993	4.9068	5.2207	4.0349	4.0939	3.5203	4.0966	4.1655	2.1140	2.4298	1.0874		1.8564
H16	4.1098	4.2228	4.0599	5.1525	3.3182	3.8246	2.6334	2.6507	2.8054	3.4761	3.6578	2.1179	3.0773	1.0881	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.235	C1	C5	C7	125.220
H2	C1	H3	108.154	H2	C1	H4	106.557
H2	C1	C5	111.132	H3	C1	H4	108.121
H3	C1	C5	111.460	H4	C1	C5	111.218
C5	C7	H8	119.023	C5	C7	C9	125.039
H6	C5	C7	118.545	C7	C9	H10	109.872
C7	C9	H11	109.457	C7	C9	C12	115.012
H8	C7	C9	115.933	C9	C12	H13	115.057
C9	C12	C14	125.847	H10	C9	H11	105.307
H10	C9	C12	108.824	H11	C9	C12	107.907
C12	C14	H15	121.263	C12	C14	H16	121.589
H13	C12	C14	119.094	H15	C14	H16	117.146

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

using model chemistry: B97D3/TZVP

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	-0.349
2	H	0.116
3	H	0.116
4	H	0.116
5	C	-0.080
6	H	0.100
7	C	-0.161
8	H	0.112
9	C	-0.146
10	H	0.117
11	H	0.109
12	C	-0.154
13	H	0.103
14	C	-0.209
15	H	0.099
16	H	0.110

	x	y	z	Total
	0.336	-0.294	-0.062	0.451
CHELPG
AIM
ESP

	x	y	z
x	13.645	0.272	-0.785
y	0.272	10.836	0.141
z	-0.785	0.141	8.576

<r²>	234.278
(<r²>)^1/2	15.306

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

using model chemistry: B97D3/TZVP

States and conformations

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