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	hartrees
Energy at 0K	-39.805696
Energy at 298.15K	-39.815251
Nuclear repulsion energy	115.255000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3139	52.11
2	A	3154	3055	23.38
3	A	3142	3043	48.36
4	A	3134	3035	43.19
5	A	3129	3030	37.70
6	A	3112	3014	12.96
7	A	3082	2984	53.19
8	A	3047	2951	35.25
9	A	3018	2923	53.77
10	A	3003	2908	51.45
11	A	1728	1673	0.70
12	A	1692	1639	14.12
13	A	1507	1459	13.89
14	A	1496	1449	11.80
15	A	1491	1444	14.97
16	A	1446	1400	4.21
17	A	1432	1387	5.43
18	A	1374	1330	0.56
19	A	1342	1300	0.41
20	A	1326	1284	3.10
21	A	1319	1278	0.90
22	A	1226	1187	1.40
23	A	1145	1109	6.16
24	A	1120	1085	5.93
25	A	1080	1046	0.19
26	A	1056	1022	19.86
27	A	1044	1011	48.73
28	A	1030	997	23.59
29	A	975	944	45.13
30	A	957	927	42.81
31	A	920	891	2.03
32	A	904	875	5.00
33	A	798	773	1.29
34	A	608	589	12.13
35	A	540	523	9.25
36	A	461	447	0.33
37	A	313	303	0.35
38	A	272	264	3.09
39	A	204	197	1.35
40	A	158	153	0.73
41	A	116	112	0.04
42	A	72	69	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	2.802	0.450	0.037
H2	3.072	1.216	-0.715
H3	2.701	0.948	1.016
H4	3.654	-0.255	0.096
C5	1.515	-0.274	-0.350
H6	1.516	-0.799	-1.316
C7	0.384	-0.308	0.418
H8	0.371	0.222	1.380
C9	-0.894	-1.054	0.042
H10	-0.756	-1.559	-0.933
H11	-1.078	-1.862	0.779
C12	-2.155	-0.177	-0.018
H13	-3.110	-0.717	0.013
C14	-2.161	1.187	-0.125
H15	-3.102	1.746	-0.174
H16	-1.233	1.764	-0.164

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1069	1.1032	1.1070	1.5265	2.2453	2.5626	2.7866	3.9900	4.1995	4.5778	4.9965	6.0266	5.0207	6.0488	4.2487
H2	1.1069		1.7898	1.7782	2.1856	2.6157	3.2910	3.5591	4.6315	4.7331	5.3791	5.4535	6.5180	5.2663	6.2201	4.3741
H3	1.1032	1.7898		1.7888	2.1832	3.1450	2.7026	2.4678	4.2285	4.6944	4.7161	5.0906	6.1281	5.0006	5.9780	4.1880
H4	1.1070	1.7782	1.7888		2.1854	2.6194	3.2861	3.5569	4.6176	4.7125	5.0444	5.8101	6.7806	5.9956	7.0516	5.2942
C5	1.5265	2.1856	2.1832	2.1854		1.0988	1.3676	2.1321	2.5620	2.6737	3.2443	3.6856	4.6606	3.9622	5.0426	3.4261
H6	2.2453	2.6157	3.1450	2.6194	1.0988		2.1279	3.1009	2.7775	2.4260	3.5001	3.9423	4.8139	4.3452	5.3949	3.9305
C7	2.5626	3.2910	2.7026	3.2861	1.3676	2.1279		1.0977	1.5266	2.1661	2.1646	2.5792	3.5416	3.0017	4.0898	2.6925
H8	2.7866	3.5591	2.4678	3.5569	2.1321	3.1009	1.0977		2.2397	3.1292	2.6089	2.9138	3.8561	3.0998	4.0990	2.7085
C9	3.9900	4.6315	4.2285	4.6176	2.5620	2.7775	1.5266	2.2397		1.1072	1.1097	1.5369	2.2423	2.5800	3.5730	2.8461
H10	4.1995	4.7331	4.6944	4.7125	2.6737	2.4260	2.1661	3.1292	1.1072		1.7688	2.1691	2.6738	3.1893	4.1244	3.4448
H11	4.5778	5.3791	4.7161	5.0444	3.2443	3.5001	2.1646	2.6089	1.1097	1.7688		2.1526	2.4553	3.3601	4.2461	3.7509
C12	4.9965	5.4535	5.0906	5.8101	3.6856	3.9423	2.5792	2.9138	1.5369	2.1691	2.1526		1.0982	1.3683	2.1500	2.1542
H13	6.0266	6.5180	6.1281	6.7806	4.6606	4.8139	3.5416	3.8561	2.2423	2.6738	2.4553	1.0982		2.1317	2.4705	3.1166
C14	5.0207	5.2663	5.0006	5.9956	3.9622	4.3452	3.0017	3.0998	2.5800	3.1893	3.3601	1.3683	2.1317		1.0957	1.0941
H15	6.0488	6.2201	5.9780	7.0516	5.0426	5.3949	4.0898	4.0990	3.5730	4.1244	4.2461	2.1500	2.4705	1.0957		1.8694
H16	4.2487	4.3741	4.1880	5.2942	3.4261	3.9305	2.6925	2.7085	2.8461	3.4448	3.7509	2.1542	3.1166	1.0941	1.8694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.634	C1	C5	C7	124.522
H2	C1	H3	108.156	H2	C1	H4	106.870
H2	C1	C5	111.187	H3	C1	H4	108.061
H3	C1	C5	111.222	H4	C1	C5	111.167
C5	C7	H8	119.324	C5	C7	C9	124.459
H6	C5	C7	118.844	C7	C9	H10	109.630
C7	C9	H11	109.367	C7	C9	C12	114.685
H8	C7	C9	116.215	C9	C12	H13	115.633
C9	C12	C14	125.163	H10	C9	H11	105.852
H10	C9	C12	109.166	H11	C9	C12	107.759
C12	C14	H15	121.128	C12	C14	H16	121.646
H13	C12	C14	119.196	H15	C14	H16	117.226

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

using model chemistry: B3LYP/CEP-31G

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	-0.531
2	H	0.142
3	H	0.173
4	H	0.144
5	C	-0.240
6	H	0.272
7	C	-0.180
8	H	0.290
9	C	-0.314
10	H	0.170
11	H	0.107
12	C	-0.173
13	H	0.249
14	C	-0.503
15	H	0.176
16	H	0.219

	x	y	z	Total
	0.285	-0.338	-0.056	0.446
CHELPG
AIM
ESP

	x	y	z
x	12.137	0.171	-0.983
y	0.171	9.563	-0.001
z	-0.983	-0.001	6.893

<r²>	195.436
(<r²>)^1/2	13.980

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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