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	hartrees
Energy at 0K	-234.575033
Energy at 298.15K	-234.584674
Nuclear repulsion energy	214.321497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3114	15.07
2	A	3185	3032	8.06
3	A	3171	3019	22.68
4	A	3167	3015	53.33
5	A	3161	3009	1.05
6	A	3145	2993	5.44
7	A	3115	2964	16.55
8	A	3071	2923	11.82
9	A	3053	2906	34.26
10	A	3031	2885	27.18
11	A	1767	1682	1.34
12	A	1729	1646	19.96
13	A	1500	1427	13.92
14	A	1487	1416	8.26
15	A	1471	1400	15.60
16	A	1450	1380	2.28
17	A	1422	1353	3.71
18	A	1379	1312	0.14
19	A	1338	1274	1.16
20	A	1331	1267	1.52
21	A	1318	1254	2.32
22	A	1227	1168	1.38
23	A	1145	1090	5.38
24	A	1121	1067	6.92
25	A	1070	1019	0.89
26	A	1056	1005	7.20
27	A	1036	986	11.32
28	A	1009	960	41.75
29	A	966	920	22.15
30	A	949	904	35.30
31	A	934	889	2.23
32	A	901	858	3.48
33	A	787	749	0.49
34	A	599	570	6.45
35	A	549	523	9.39
36	A	469	446	0.37
37	A	315	300	0.44
38	A	282	269	2.33
39	A	214	203	1.27
40	A	159	151	0.61
41	A	135	128	0.07
42	A	78	74	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.767	0.469	0.021
H2	3.014	1.236	-0.720
H3	2.687	0.953	0.998
H4	3.616	-0.223	0.054
C5	1.503	-0.244	-0.342
H6	1.496	-0.754	-1.306
C7	0.406	-0.301	0.416
H8	0.403	0.212	1.379
C9	-0.850	-1.033	0.056
H10	-0.705	-1.583	-0.883
H11	-1.051	-1.803	0.815
C12	-2.081	-0.175	-0.067
H13	-3.019	-0.721	-0.158
C14	-2.110	1.158	-0.083
H15	-3.046	1.697	-0.182
H16	-1.202	1.749	-0.006

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0955	1.0929	1.0956	1.4958	2.2072	2.5145	2.7380	3.9165	4.1331	4.5134	4.8911	5.9095	4.9261	5.9441	4.1705
H2	1.0955		1.7718	1.7575	2.1492	2.5708	3.2341	3.5037	4.5483	4.6700	5.3034	5.3272	6.3677	5.1642	6.1011	4.3073
H3	1.0929	1.7718		1.7711	2.1519	3.1049	2.6675	2.4317	4.1647	4.6345	4.6484	5.0142	6.0579	4.9214	5.8999	4.0950
H4	1.0956	1.7575	1.7711		2.1496	2.5737	3.2313	3.5026	4.5389	4.6258	4.9862	5.6983	6.6568	5.8913	6.9366	5.2063
C5	1.4958	2.1492	2.1519	2.1496		1.0906	1.3348	2.0925	2.5136	2.6384	3.2084	3.5952	4.5508	3.8840	4.9483	3.3771
H6	2.2072	2.5708	3.1049	2.5737	1.0906		2.0879	3.0553	2.7272	2.3898	3.4770	3.8295	4.6588	4.2606	5.2819	3.9033
C7	2.5145	3.2341	2.6675	3.2313	1.3348	2.0879		1.0905	1.4977	2.1369	2.1304	2.5367	3.4980	2.9509	4.0331	2.6398
H8	2.7380	3.5037	2.4317	3.5026	2.0925	3.0553	1.0905		2.2064	3.0927	2.5479	2.9000	3.8651	3.0570	4.0663	2.6187
C9	3.9165	4.5483	4.1647	4.5389	2.5136	2.7272	1.4977	2.2064		1.0981	1.0996	1.5060	2.2017	2.5315	3.5121	2.8052
H10	4.1331	4.6700	4.6345	4.6258	2.6384	2.3898	2.1369	3.0927	1.0981		1.7472	2.1314	2.5737	3.1824	4.0906	3.4814
H11	4.5134	5.3034	4.6484	4.9862	3.2084	3.4770	2.1304	2.5479	1.0996	1.7472		2.1192	2.4471	3.2704	4.1504	3.6490
C12	4.8911	5.3272	5.0142	5.6983	3.5952	3.8295	2.5367	2.9000	1.5060	2.1314	2.1192		1.0892	1.3331	2.1091	2.1157
H13	5.9095	6.3677	6.0579	6.6568	4.5508	4.6588	3.4980	3.8651	2.2017	2.5737	2.4471	1.0892		2.0888	2.4189	3.0699
C14	4.9261	5.1642	4.9214	5.8913	3.8840	4.2606	2.9509	3.0570	2.5315	3.1824	3.2704	1.3331	2.0888		1.0846	1.0857
H15	5.9441	6.1011	5.8999	6.9366	4.9483	5.2819	4.0331	4.0663	3.5121	4.0906	4.1504	2.1091	2.4189	1.0846		1.8523
H16	4.1705	4.3073	4.0950	5.2063	3.3771	3.9033	2.6398	2.6187	2.8052	3.4814	3.6490	2.1157	3.0699	1.0857	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.286	C1	C5	C7	125.231
H2	C1	H3	108.118	H2	C1	H4	106.668
H2	C1	C5	111.134	H3	C1	H4	108.054
H3	C1	C5	111.511	H4	C1	C5	111.158
C5	C7	H8	118.913	C5	C7	C9	125.004
H6	C5	C7	118.483	C7	C9	H10	109.858
C7	C9	H11	109.263	C7	C9	C12	115.248
H8	C7	C9	116.082	C9	C12	H13	115.128
C9	C12	C14	126.058	H10	C9	H11	105.307
H10	C9	C12	108.856	H11	C9	C12	107.827
C12	C14	H15	121.129	C12	C14	H16	121.691
H13	C12	C14	118.813	H15	C14	H16	117.179

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.739
2	H	0.176
3	H	0.170
4	H	0.175
5	C	-0.073
6	H	0.148
7	C	0.154
8	H	0.150
9	C	-0.532
10	H	0.172
11	H	0.178
12	C	-0.061
13	H	0.153
14	C	-0.384
15	H	0.154
16	H	0.158

	x	y	z	Total
	0.365	-0.318	-0.057	0.488
CHELPG
AIM
ESP

	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>	235.136
(<r²>)^1/2	15.334

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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