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	hartrees
Energy at 0K	-39.825448
Energy at 298.15K	-39.835062
Nuclear repulsion energy	115.780150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3124	39.41
2	A	3112	3033	17.69
3	A	3097	3018	81.65
4	A	3092	3013	40.61
5	A	3089	3010	7.36
6	A	3068	2990	9.74
7	A	3036	2959	40.54
8	A	2996	2920	26.98
9	A	2972	2896	52.85
10	A	2956	2881	48.12
11	A	1706	1663	1.16
12	A	1672	1629	16.52
13	A	1517	1478	11.72
14	A	1506	1468	8.32
15	A	1501	1463	14.39
16	A	1452	1415	2.46
17	A	1436	1399	4.76
18	A	1369	1334	0.85
19	A	1335	1301	0.91
20	A	1327	1293	2.63
21	A	1319	1286	0.68
22	A	1227	1196	1.47
23	A	1141	1112	5.27
24	A	1114	1086	5.46
25	A	1079	1052	0.45
26	A	1049	1023	6.19
27	A	1031	1005	11.94
28	A	1008	983	42.25
29	A	974	949	21.08
30	A	954	930	40.81
31	A	912	889	2.19
32	A	894	871	2.51
33	A	783	763	0.39
34	A	602	587	6.98
35	A	545	532	8.31
36	A	460	448	0.33
37	A	312	304	0.40
38	A	275	268	2.22
39	A	204	199	1.30
40	A	155	151	0.58
41	A	123	120	0.03
42	A	74	72	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	2.791	0.447	0.024
H2	3.045	1.223	-0.713
H3	2.714	0.925	1.009
H4	3.638	-0.255	0.052
C5	1.500	-0.264	-0.350
H6	1.490	-0.765	-1.323
C7	0.390	-0.320	0.426
H8	0.392	0.186	1.396
C9	-0.892	-1.051	0.057
H10	-0.754	-1.584	-0.899
H11	-1.094	-1.836	0.807
C12	-2.141	-0.168	-0.045
H13	-3.090	-0.711	-0.080
C14	-2.154	1.184	-0.107
H15	-3.089	1.736	-0.188
H16	-1.235	1.768	-0.083

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1006	1.0975	1.1007	1.5204	2.2314	2.5521	2.7755	3.9766	4.1888	4.5736	4.9706	5.9948	5.0011	6.0230	4.2387
H2	1.1006		1.7796	1.7673	2.1749	2.5970	3.2752	3.5444	4.6119	4.7273	5.3667	5.4108	6.4637	5.2343	6.1774	4.3606
H3	1.0975	1.7796		1.7790	2.1756	3.1298	2.6998	2.4666	4.2210	4.6864	4.7075	5.0865	6.1273	5.0004	5.9798	4.1830
H4	1.1007	1.7673	1.7790		2.1750	2.6012	3.2698	3.5406	4.5997	4.6860	5.0457	5.7803	6.7445	5.9700	7.0192	5.2782
C5	1.5204	2.1749	2.1756	2.1750		1.0949	1.3552	2.1161	2.5515	2.6695	3.2464	3.6552	4.6198	3.9380	5.0084	3.4181
H6	2.2314	2.5970	3.1298	2.6012	1.0949		2.1130	3.0826	2.7675	2.4257	3.5156	3.8948	4.7454	4.3071	5.3387	3.9215
C7	2.5521	3.2752	2.6998	3.2698	1.3552	2.1130		1.0943	1.5219	2.1592	2.1555	2.5789	3.5383	3.0028	4.0873	2.6946
H8	2.7755	3.5444	2.4666	3.5406	2.1161	3.0826	1.0943		2.2305	3.1168	2.5775	2.9357	3.8870	3.1202	4.1265	2.7090
C9	3.9766	4.6119	4.2210	4.5997	2.5515	2.7675	1.5219	2.2305		1.1029	1.1042	1.5325	2.2279	2.5717	3.5569	2.8436
H10	4.1888	4.7273	4.6864	4.6860	2.6695	2.4257	2.1592	3.1168	1.1029		1.7579	2.1580	2.6247	3.2012	4.1202	3.4833
H11	4.5736	5.3667	4.7075	5.0457	3.2464	3.5156	2.1555	2.5775	1.1042	1.7579		2.1451	2.4566	3.3280	4.2101	3.7147
C12	4.9706	5.4108	5.0865	5.7803	3.6552	3.8948	2.5789	2.9357	1.5325	2.1580	2.1451		1.0938	1.3537	2.1318	2.1381
H13	5.9948	6.4637	6.1273	6.7445	4.6198	4.7454	3.5383	3.8870	2.2279	2.6247	2.4566	1.0938		2.1137	2.4493	3.0961
C14	5.0011	5.2343	5.0004	5.9700	3.9380	4.3071	3.0028	3.1202	2.5717	3.2012	3.3280	1.3537	2.1137		1.0887	1.0889
H15	6.0230	6.1774	5.9798	7.0192	5.0084	5.3387	4.0873	4.1265	3.5569	4.1202	4.2101	2.1318	2.4493	1.0887		1.8567
H16	4.2387	4.3606	4.1830	5.2782	3.4181	3.9215	2.6946	2.7090	2.8436	3.4833	3.7147	2.1381	3.0961	1.0889	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.182	C1	C5	C7	125.021
H2	C1	H3	108.112	H2	C1	H4	106.811
H2	C1	C5	111.148	H3	C1	H4	108.049
H3	C1	C5	111.385	H4	C1	C5	111.149
C5	C7	H8	119.126	C5	C7	C9	124.849
H6	C5	C7	118.797	C7	C9	H10	109.666
C7	C9	H11	109.300	C7	C9	C12	115.199
H8	C7	C9	116.025	C9	C12	H13	115.027
C9	C12	C14	125.896	H10	C9	H11	105.597
H10	C9	C12	108.848	H11	C9	C12	107.785
C12	C14	H15	121.204	C12	C14	H16	121.796
H13	C12	C14	119.073	H15	C14	H16	117.000

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

using model chemistry: B3LYP/CEP-121G

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	-0.595
2	H	0.155
3	H	0.160
4	H	0.155
5	C	-0.028
6	H	0.133
7	C	-0.002
8	H	0.142
9	C	-0.473
10	H	0.156
11	H	0.140
12	C	0.047
13	H	0.122
14	C	-0.356
15	H	0.112
16	H	0.132

	x	y	z	Total
	0.335	-0.320	-0.049	0.466
CHELPG
AIM
ESP

	x	y	z
x	13.017	0.220	-0.969
y	0.220	10.389	0.136
z	-0.969	0.136	7.894

<r²>	194.587
(<r²>)^1/2	13.949

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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