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	hartrees
Energy at 0K	-234.471193
Energy at 298.15K	-234.480876
HF Energy	-234.143512
Nuclear repulsion energy	214.827076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3117	14.72
2	A	3166	3038	7.40
3	A	3151	3023	21.32
4	A	3148	3020	47.06
5	A	3141	3013	0.83
6	A	3120	2994	8.36
7	A	3090	2965	19.04
8	A	3051	2927	13.78
9	A	3040	2916	31.10
10	A	3018	2895	26.92
11	A	1736	1666	1.17
12	A	1702	1633	14.96
13	A	1507	1446	10.03
14	A	1494	1433	5.63
15	A	1479	1419	12.13
16	A	1458	1399	2.38
17	A	1424	1366	2.80
18	A	1377	1321	0.82
19	A	1343	1288	1.71
20	A	1335	1281	2.11
21	A	1324	1271	2.41
22	A	1234	1184	1.16
23	A	1147	1100	4.12
24	A	1117	1072	5.82
25	A	1077	1034	0.82
26	A	1054	1011	7.52
27	A	1041	998	7.59
28	A	1012	971	33.35
29	A	971	932	13.92
30	A	951	913	28.84
31	A	926	888	1.71
32	A	899	863	2.46
33	A	787	755	0.25
34	A	601	577	4.80
35	A	552	530	7.06
36	A	468	449	0.30
37	A	319	306	0.29
38	A	284	272	1.75
39	A	213	205	0.85
40	A	159	152	0.55
41	A	134	129	0.08
42	A	77	73	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	2.756	0.468	0.023
H2	3.000	1.238	-0.711
H3	2.674	0.943	1.000
H4	3.602	-0.221	0.051
C5	1.493	-0.245	-0.344
H6	1.485	-0.745	-1.308
C7	0.404	-0.309	0.417
H8	0.403	0.196	1.378
C9	-0.852	-1.036	0.053
H10	-0.708	-1.576	-0.888
H11	-1.057	-1.806	0.804
C12	-2.077	-0.168	-0.065
H13	-3.016	-0.703	-0.150
C14	-2.089	1.161	-0.082
H15	-3.014	1.710	-0.177
H16	-1.178	1.738	-0.007

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0914	1.0889	1.0915	1.4956	2.2044	2.5079	2.7284	3.9094	4.1241	4.5079	4.8753	5.8924	4.8954	5.9057	4.1342
H2	1.0914		1.7660	1.7516	2.1455	2.5661	3.2254	3.4917	4.5384	4.6584	5.2937	5.3076	6.3468	5.1287	6.0566	4.2669
H3	1.0889	1.7660		1.7655	2.1472	3.0965	2.6573	2.4205	4.1535	4.6205	4.6389	4.9940	6.0342	4.8893	5.8592	4.0604
H4	1.0915	1.7516	1.7655		2.1456	2.5699	3.2205	3.4888	4.5288	4.6150	4.9793	5.6807	6.6393	5.8582	6.8962	5.1666
C5	1.4956	2.1455	2.1472	2.1456		1.0858	1.3301	2.0850	2.5073	2.6296	3.2033	3.5820	4.5372	3.8572	4.9160	3.3440
H6	2.2044	2.5661	3.0965	2.5699	1.0858		2.0810	3.0441	2.7196	2.3822	3.4707	3.8159	4.6477	4.2314	5.2481	3.8660
C7	2.5079	3.2254	2.6573	3.2205	1.3301	2.0810		1.0858	1.4967	2.1317	2.1277	2.5311	3.4892	2.9365	4.0139	2.6214
H8	2.7284	3.4917	2.4205	3.4888	2.0850	3.0441	1.0858		2.2025	3.0836	2.5438	2.8920	3.8513	3.0447	4.0479	2.6066
C9	3.9094	4.5384	4.1535	4.5288	2.5073	2.7196	1.4967	2.2025		1.0939	1.0952	1.5059	2.1988	2.5247	3.5024	2.7939
H10	4.1241	4.6584	4.6205	4.6150	2.6296	2.3822	2.1317	3.0836	1.0939		1.7430	2.1291	2.5759	3.1694	4.0766	3.4609
H11	4.5079	5.2937	4.6389	4.9793	3.2033	3.4707	2.1277	2.5438	1.0952	1.7430		2.1165	2.4423	3.2636	4.1418	3.6377
C12	4.8753	5.3076	4.9940	5.6807	3.5820	3.8159	2.5311	2.8920	1.5059	2.1291	2.1165		1.0845	1.3285	2.1015	2.1077
H13	5.8924	6.3468	6.0342	6.6393	4.5372	4.6477	3.4892	3.8513	2.1988	2.5759	2.4423	1.0845		2.0825	2.4128	3.0588
C14	4.8954	5.1287	4.8893	5.8582	3.8572	4.2314	2.9365	3.0447	2.5247	3.1694	3.2636	1.3285	2.0825		1.0800	1.0809
H15	5.9057	6.0566	5.8592	6.8962	4.9160	5.2481	4.0139	4.0479	3.5024	4.0766	4.1418	2.1015	2.4128	1.0800		1.8440
H16	4.1342	4.2669	4.0604	5.1666	3.3440	3.8660	2.6214	2.6066	2.7939	3.4609	3.6377	2.1077	3.0588	1.0809	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.385	C1	C5	C7	125.025
H2	C1	H3	108.195	H2	C1	H4	106.728
H2	C1	C5	111.096	H3	C1	H4	108.143
H3	C1	C5	111.392	H4	C1	C5	111.103
C5	C7	H8	118.975	C5	C7	C9	124.884
H6	C5	C7	118.590	C7	C9	H10	109.767
C7	C9	H11	109.378	C7	C9	C12	114.914
H8	C7	C9	116.141	C9	C12	H13	115.208
C9	C12	C14	125.813	H10	C9	H11	105.539
H10	C9	C12	108.934	H11	C9	C12	107.880
C12	C14	H15	121.155	C12	C14	H16	121.693
H13	C12	C14	118.978	H15	C14	H16	117.151

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.274
2	H	0.097
3	H	0.095
4	H	0.098
5	C	-0.129
6	H	0.121
7	C	-0.165
8	H	0.134
9	C	-0.123
10	H	0.096
11	H	0.099
12	C	-0.112
13	H	0.131
14	C	-0.318
15	H	0.125
16	H	0.124

	x	y	z
x	13.122	0.251	-0.685
y	0.251	10.394	0.206
z	-0.685	0.206	8.151

<r²>	233.841
(<r²>)^1/2	15.292

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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