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	hartrees
Energy at 0K	-234.526684
Energy at 298.15K	-234.536273
Nuclear repulsion energy	214.111676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3114	18.71
2	A	3175	3037	8.20
3	A	3155	3018	25.42
4	A	3154	3017	62.24
5	A	3147	3011	2.27
6	A	3130	2995	5.59
7	A	3096	2962	22.48
8	A	3049	2917	17.92
9	A	3040	2909	34.42
10	A	3012	2882	32.11
11	A	1769	1692	1.09
12	A	1737	1662	13.56
13	A	1518	1452	9.71
14	A	1505	1440	6.50
15	A	1490	1426	10.21
16	A	1459	1396	2.24
17	A	1436	1374	2.54
18	A	1384	1324	0.56
19	A	1344	1286	1.67
20	A	1336	1278	2.55
21	A	1326	1268	3.26
22	A	1234	1180	1.11
23	A	1147	1097	4.59
24	A	1122	1074	6.47
25	A	1074	1028	0.17
26	A	1057	1011	4.90
27	A	1039	994	9.51
28	A	1015	971	29.36
29	A	969	927	13.20
30	A	939	898	30.02
31	A	932	892	4.07
32	A	900	861	2.78
33	A	782	748	0.32
34	A	598	573	4.66
35	A	545	521	6.89
36	A	467	447	0.22
37	A	313	299	0.36
38	A	280	268	1.83
39	A	214	204	1.15
40	A	157	151	0.59
41	A	132	126	0.05
42	A	77	74	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.767	0.468	0.027
H2	3.016	1.248	-0.706
H3	2.690	0.941	1.011
H4	3.620	-0.224	0.049
C5	1.501	-0.241	-0.345
H6	1.495	-0.737	-1.318
C7	0.406	-0.311	0.415
H8	0.402	0.188	1.387
C9	-0.854	-1.037	0.048
H10	-0.713	-1.576	-0.902
H11	-1.056	-1.820	0.797
C12	-2.084	-0.170	-0.060
H13	-3.029	-0.712	-0.131
C14	-2.102	1.163	-0.083
H15	-3.034	1.715	-0.169
H16	-1.187	1.747	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0983	1.0952	1.0984	1.4976	2.2084	2.5167	2.7424	3.9217	4.1410	4.5214	4.8937	5.9164	4.9193	5.9366	4.1558
H2	1.0983		1.7749	1.7605	2.1542	2.5738	3.2405	3.5121	4.5570	4.6812	5.3149	5.3327	6.3801	5.1562	6.0915	4.2866
H3	1.0952	1.7749		1.7744	2.1562	3.1094	2.6722	2.4376	4.1717	4.6446	4.6583	5.0173	6.0610	4.9202	5.8953	4.0933
H4	1.0984	1.7605	1.7744		2.1548	2.5776	3.2359	3.5088	4.5472	4.6367	4.9967	5.7052	6.6684	5.8886	6.9337	5.1955
C5	1.4976	2.1542	2.1562	2.1548		1.0923	1.3351	2.0951	2.5171	2.6446	3.2148	3.5974	4.5590	3.8755	4.9420	3.3585
H6	2.2084	2.5738	3.1094	2.5776	1.0923		2.0910	3.0602	2.7340	2.3984	3.4862	3.8362	4.6769	4.2509	5.2767	3.8772
C7	2.5167	3.2405	2.6722	3.2359	1.3351	2.0910		1.0921	1.5000	2.1413	2.1350	2.5390	3.5004	2.9513	4.0349	2.6401
H8	2.7424	3.5121	2.4376	3.5088	2.0951	3.0602	1.0921		2.2073	3.0968	2.5505	2.8988	3.8576	3.0630	4.0695	2.6370
C9	3.9217	4.5570	4.1717	4.5472	2.5171	2.7340	1.5000	2.2073		1.1007	1.1023	1.5090	2.2054	2.5323	3.5175	2.8053
H10	4.1410	4.6812	4.6446	4.6367	2.6446	2.3984	2.1413	3.0968	1.1007		1.7497	2.1375	2.5893	3.1784	4.0938	3.4697
H11	4.5214	5.3149	4.6583	4.9967	3.2148	3.4862	2.1350	2.5505	1.1023	1.7497		2.1252	2.4452	3.2811	4.1647	3.6636
C12	4.8937	5.3327	5.0173	5.7052	3.5974	3.8362	2.5390	2.8988	1.5090	2.1375	2.1252		1.0913	1.3325	2.1133	2.1170
H13	5.9164	6.3801	6.0610	6.6684	4.5590	4.6769	3.5004	3.8576	2.2054	2.5893	2.4452	1.0913		2.0918	2.4276	3.0745
C14	4.9193	5.1562	4.9202	5.8886	3.8755	4.2509	2.9513	3.0630	2.5323	3.1784	3.2811	1.3325	2.0918		1.0869	1.0875
H15	5.9366	6.0915	5.8953	6.9337	4.9420	5.2767	4.0349	4.0695	3.5175	4.0938	4.1647	2.1133	2.4276	1.0869		1.8530
H16	4.1558	4.2866	4.0933	5.1955	3.3585	3.8772	2.6401	2.6370	2.8053	3.4697	3.6636	2.1170	3.0745	1.0875	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.131	C1	C5	C7	125.260
H2	C1	H3	108.027	H2	C1	H4	106.533
H2	C1	C5	111.235	H3	C1	H4	107.974
H3	C1	C5	111.582	H4	C1	C5	111.274
C5	C7	H8	119.013	C5	C7	C9	125.110
H6	C5	C7	118.609	C7	C9	H10	109.892
C7	C9	H11	109.300	C7	C9	C12	115.091
H8	C7	C9	115.877	C9	C12	H13	115.083
C9	C12	C14	125.931	H10	C9	H11	105.164
H10	C9	C12	108.981	H11	C9	C12	107.930
C12	C14	H15	121.394	C12	C14	H16	121.708
H13	C12	C14	118.985	H15	C14	H16	116.896

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.556	-0.332
2	H	0.179	0.110
3	H	0.176	0.102
4	H	0.178	0.102
5	C	-0.122	-0.034
6	H	0.149	0.113
7	C	-0.118	-0.270
8	H	0.153	0.166
9	C	-0.401	-0.033
10	H	0.180	0.058
11	H	0.177	0.061
12	C	-0.093	-0.009
13	H	0.152	0.083
14	C	-0.378	-0.485
15	H	0.160	0.179
16	H	0.166	0.190

	x	y	z	Total
	0.319	-0.281	-0.030	0.426
CHELPG
AIM
ESP	0.333	-0.276	-0.031	0.434

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	234.667
(<r²>)^1/2	15.319

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

using model chemistry: B3PW91/6-31G*

States and conformations

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