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	hartrees
Energy at 0K	-232.920296
Energy at 298.15K	-232.930305
Nuclear repulsion energy	213.731063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3093	42.14
2	A	3348	3015	26.72
3	A	3335	3003	71.85
4	A	3327	2996	28.67
5	A	3326	2995	8.33
6	A	3283	2956	26.28
7	A	3254	2929	47.94
8	A	3228	2906	30.87
9	A	3188	2870	47.78
10	A	3185	2868	64.08
11	A	1880	1692	0.83
12	A	1836	1653	18.10
13	A	1645	1481	15.17
14	A	1634	1471	7.16
15	A	1633	1471	16.90
16	A	1589	1431	4.48
17	A	1573	1416	5.78
18	A	1515	1364	1.09
19	A	1461	1315	0.32
20	A	1452	1308	0.93
21	A	1448	1304	0.50
22	A	1345	1211	1.58
23	A	1251	1126	5.28
24	A	1215	1094	6.00
25	A	1199	1080	1.55
26	A	1153	1038	5.46
27	A	1131	1018	9.53
28	A	1124	1012	31.30
29	A	1108	997	97.91
30	A	1066	960	2.80
31	A	989	890	0.82
32	A	985	887	4.67
33	A	872	785	1.00
34	A	659	593	9.99
35	A	602	542	10.27
36	A	499	449	0.44
37	A	340	306	0.47
38	A	301	271	2.74
39	A	213	192	1.07
40	A	163	147	0.53
41	A	135	122	0.03
42	A	81	73	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.789	0.477	0.024
H2	3.031	1.233	-0.717
H3	2.705	0.964	0.988
H4	3.627	-0.213	0.066
C5	1.515	-0.247	-0.342
H6	1.520	-0.754	-1.293
C7	0.416	-0.297	0.412
H8	0.405	0.215	1.361
C9	-0.848	-1.039	0.052
H10	-0.709	-1.571	-0.885
H11	-1.038	-1.802	0.804
C12	-2.093	-0.178	-0.059
H13	-3.016	-0.731	-0.132
C14	-2.143	1.155	-0.086
H15	-3.080	1.672	-0.177
H16	-1.260	1.763	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0860	1.0836	1.0860	1.5098	2.2048	2.5253	2.7458	3.9406	4.1543	4.5219	4.9265	5.9308	4.9797	5.9930	4.2489
H2	1.0860		1.7569	1.7488	2.1509	2.5618	3.2325	3.5000	4.5608	4.6774	5.2990	5.3551	6.3841	5.2128	6.1505	4.3785
H3	1.0836	1.7569		1.7564	2.1565	3.0924	2.6756	2.4476	4.1853	4.6470	4.6580	5.0424	6.0708	4.9697	5.9440	4.1704
H4	1.0860	1.7488	1.7564		2.1511	2.5653	3.2303	3.4988	4.5511	4.6426	4.9834	5.7216	6.6657	5.9319	6.9712	5.2723
C5	1.5098	2.1509	2.1565	2.1511		1.0785	1.3335	2.0846	2.5238	2.6454	3.2018	3.6200	4.5614	3.9258	4.9825	3.4410
H6	2.2048	2.5618	3.0924	2.5653	1.0785		2.0822	3.0379	2.7385	2.4090	3.4699	3.8611	4.6818	4.3031	5.3191	3.9585
C7	2.5253	3.2325	2.6756	3.2303	1.3335	2.0822		1.0781	1.5103	2.1389	2.1297	2.5563	3.5019	2.9843	4.0558	2.6916
H8	2.7458	3.5000	2.4476	3.4988	2.0846	3.0379	1.0781		2.2041	3.0786	2.5419	2.9007	3.8503	3.0778	4.0789	2.6636
C9	3.9406	4.5608	4.1853	4.5511	2.5238	2.7385	1.5103	2.2041		1.0865	1.0879	1.5176	2.1967	2.5511	3.5190	2.8331
H10	4.1543	4.6774	4.6470	4.6426	2.6454	2.4090	2.1389	3.0786	1.0865		1.7363	2.1300	2.5674	3.1816	4.0791	3.4866
H11	4.5219	5.2990	4.6580	4.9834	3.2018	3.4699	2.1297	2.5419	1.0879	1.7363		2.1203	2.4358	3.2796	4.1474	3.6669
C12	4.9265	5.3551	5.0424	5.7216	3.6200	3.8611	2.5563	2.9007	1.5176	2.1300	2.1203		1.0778	1.3339	2.1002	2.1123
H13	5.9308	6.3841	6.0708	6.6657	4.5614	4.6818	3.5019	3.8503	2.1967	2.5674	2.4358	1.0778		2.0781	2.4042	3.0514
C14	4.9797	5.2128	4.9697	5.9319	3.9258	4.3031	2.9843	3.0778	2.5511	3.1816	3.2796	1.3339	2.0781		1.0742	1.0738
H15	5.9930	6.1505	5.9440	6.9712	4.9825	5.3191	4.0558	4.0789	3.5190	4.0791	4.1474	2.1002	2.4042	1.0742		1.8285
H16	4.2489	4.3785	4.1704	5.2723	3.4410	3.9585	2.6916	2.6636	2.8331	3.4866	3.6669	2.1123	3.0514	1.0738	1.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.826	C1	C5	C7	125.178
H2	C1	H3	108.148	H2	C1	H4	107.245
H2	C1	C5	110.854	H3	C1	H4	108.108
H3	C1	C5	111.456	H4	C1	C5	110.873
C5	C7	H8	119.251	C5	C7	C9	125.002
H6	C5	C7	118.997	C7	C9	H10	109.833
C7	C9	H11	109.024	C7	C9	C12	115.180
H8	C7	C9	115.744	C9	C12	H13	114.572
C9	C12	C14	126.804	H10	C9	H11	105.980
H10	C9	C12	108.624	H11	C9	C12	107.788
C12	C14	H15	121.035	C12	C14	H16	122.273
H13	C12	C14	118.622	H15	C14	H16	116.691

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

using model chemistry: HF/SDD

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	-0.613
2	H	0.185
3	H	0.182
4	H	0.185
5	C	-0.138
6	H	0.184
7	C	-0.156
8	H	0.203
9	C	-0.393
10	H	0.185
11	H	0.178
12	C	-0.065
13	H	0.180
14	C	-0.498
15	H	0.187
16	H	0.195

	x	y	z	Total
	0.307	-0.324	-0.073	0.452
CHELPG
AIM
ESP

	x	y	z
x	11.074	0.101	-1.120
y	0.101	9.303	0.123
z	-1.120	0.123	6.718

<r²>	238.094
(<r²>)^1/2	15.430

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

using model chemistry: HF/SDD

States and conformations

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