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	hartrees
Energy at 0K	-234.708278
Energy at 298.15K	-234.717934
Nuclear repulsion energy	214.385440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3109	17.06
2	A	3139	3035	5.97
3	A	3123	3019	25.56
4	A	3120	3016	48.32
5	A	3112	3008	3.15
6	A	3088	2985	9.17
7	A	3053	2951	21.10
8	A	3015	2914	15.92
9	A	3013	2912	32.89
10	A	2984	2884	28.61
11	A	1738	1680	1.40
12	A	1706	1649	17.10
13	A	1494	1444	10.37
14	A	1481	1432	5.62
15	A	1468	1419	13.67
16	A	1451	1403	2.04
17	A	1416	1369	2.57
18	A	1371	1325	0.78
19	A	1340	1295	1.56
20	A	1334	1289	2.21
21	A	1320	1276	2.62
22	A	1229	1188	1.17
23	A	1141	1103	4.68
24	A	1109	1072	6.42
25	A	1073	1037	0.65
26	A	1048	1013	8.03
27	A	1037	1002	4.99
28	A	1008	975	32.83
29	A	969	936	19.29
30	A	950	919	26.73
31	A	916	886	1.72
32	A	897	867	2.56
33	A	786	760	0.31
34	A	599	579	4.53
35	A	552	534	7.23
36	A	467	451	0.30
37	A	314	304	0.28
38	A	281	272	1.94
39	A	213	206	0.85
40	A	158	152	0.58
41	A	132	128	0.07
42	A	76	74	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	2.773	0.471	0.018
H2	3.022	1.229	-0.729
H3	2.695	0.963	0.988
H4	3.620	-0.220	0.056
C5	1.507	-0.244	-0.339
H6	1.503	-0.760	-1.296
C7	0.414	-0.295	0.414
H8	0.410	0.224	1.370
C9	-0.845	-1.029	0.061
H10	-0.700	-1.587	-0.870
H11	-1.046	-1.791	0.825
C12	-2.083	-0.177	-0.071
H13	-3.010	-0.735	-0.170
C14	-2.130	1.148	-0.083
H15	-3.070	1.674	-0.187
H16	-1.237	1.754	0.004

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0933	1.0902	1.0934	1.4973	2.2035	2.5116	2.7333	3.9163	4.1338	4.5105	4.8992	5.9097	4.9504	5.9686	4.2101
H2	1.0933		1.7680	1.7525	2.1493	2.5664	3.2302	3.4986	4.5471	4.6702	5.2991	5.3358	6.3681	5.1934	6.1322	4.3537
H3	1.0902	1.7680		1.7675	2.1517	3.0995	2.6673	2.4318	4.1659	4.6350	4.6474	5.0244	6.0632	4.9457	5.9260	4.1296
H4	1.0934	1.7525	1.7675		2.1496	2.5687	3.2266	3.4967	4.5371	4.6248	4.9823	5.7038	6.6529	5.9118	6.9565	5.2426
C5	1.4973	2.1493	2.1517	2.1496		1.0875	1.3283	2.0837	2.5110	2.6377	3.2032	3.5999	4.5460	3.9027	4.9644	3.4113
H6	2.2035	2.5664	3.0995	2.5687	1.0875		2.0806	3.0448	2.7255	2.3921	3.4726	3.8341	4.6514	4.2797	5.2976	3.9393
C7	2.5116	3.2302	2.6673	3.2266	1.3283	2.0806		1.0872	1.4990	2.1356	2.1295	2.5459	3.5006	2.9669	4.0466	2.6631
H8	2.7333	3.4986	2.4318	3.4967	2.0837	3.0448	1.0872		2.2033	3.0868	2.5439	2.9064	3.8703	3.0684	4.0786	2.6304
C9	3.9163	4.5471	4.1659	4.5371	2.5110	2.7255	1.4990	2.2033		1.0954	1.0975	1.5082	2.1968	2.5323	3.5094	2.8106
H10	4.1338	4.6702	4.6350	4.6248	2.6377	2.3921	2.1356	3.0868	1.0954		1.7418	2.1303	2.5593	3.1856	4.0884	3.4949
H11	4.5105	5.2991	4.6474	4.9823	3.2032	3.4726	2.1295	2.5439	1.0975	1.7418		2.1168	2.4416	3.2616	4.1382	3.6433
C12	4.8992	5.3358	5.0244	5.7038	3.5999	3.8341	2.5459	2.9064	1.5082	2.1303	2.1168		1.0862	1.3265	2.1010	2.1093
H13	5.9097	6.3681	6.0632	6.6529	4.5460	4.6514	3.5006	3.8703	2.1968	2.5593	2.4416	1.0862		2.0802	2.4093	3.0601
C14	4.9504	5.1934	4.9457	5.9118	3.9027	4.2797	2.9669	3.0684	2.5323	3.1856	3.2616	1.3265	2.0802		1.0817	1.0823
H15	5.9686	6.1322	5.9260	6.9565	4.9644	5.2976	4.0466	4.0786	3.5094	4.0884	4.1382	2.1010	2.4093	1.0817		1.8444
H16	4.2101	4.3537	4.1296	5.2426	3.4113	3.9393	2.6631	2.6304	2.8106	3.4949	3.6433	2.1093	3.0601	1.0823	1.8444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.063	C1	C5	C7	125.356
H2	C1	H3	108.131	H2	C1	H4	106.528
H2	C1	C5	111.166	H3	C1	H4	108.076
H3	C1	C5	111.554	H4	C1	C5	111.181
C5	C7	H8	118.893	C5	C7	C9	125.170
H6	C5	C7	118.581	C7	C9	H10	109.822
C7	C9	H11	109.224	C7	C9	C12	115.685
H8	C7	C9	115.936	C9	C12	H13	114.740
C9	C12	C14	126.468	H10	C9	H11	105.179
H10	C9	C12	108.780	H11	C9	C12	107.616
C12	C14	H15	121.152	C12	C14	H16	121.919
H13	C12	C14	118.791	H15	C14	H16	116.928

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

using model chemistry: B3LYP/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	ESP
1	C	-0.275	-0.238
2	H	0.097	0.085
3	H	0.093	0.077
4	H	0.097	0.074
5	C	-0.107	-0.053
6	H	0.103	0.107
7	C	-0.132	-0.260
8	H	0.112	0.154
9	C	-0.123	0.042
10	H	0.089	0.034
11	H	0.093	0.035
12	C	-0.087	0.004
13	H	0.112	0.071
14	C	-0.289	-0.494
15	H	0.110	0.176
16	H	0.109	0.186

	x	y	z	Total
	0.336	-0.320	-0.036	0.465
CHELPG
AIM
ESP	0.350	-0.315	-0.029	0.472

	x	y	z
x	13.487	0.211	-0.713
y	0.211	10.605	0.238
z	-0.713	0.238	8.233

<r²>	236.084
(<r²>)^1/2	15.365

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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