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	hartrees
Energy at 0K	-234.556949
Energy at 298.15K	-234.566732
HF Energy	-234.556949
Nuclear repulsion energy	214.277509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3115	17.57
2	A	3186	3035	12.16
3	A	3172	3022	20.40
4	A	3171	3020	52.84
5	A	3166	3016	0.82
6	A	3140	2991	12.01
7	A	3118	2971	18.89
8	A	3079	2933	13.34
9	A	3052	2907	35.41
10	A	3037	2893	29.61
11	A	1779	1694	1.17
12	A	1741	1659	19.29
13	A	1507	1436	14.24
14	A	1498	1427	7.74
15	A	1486	1416	13.63
16	A	1462	1392	2.90
17	A	1427	1360	3.66
18	A	1386	1321	0.27
19	A	1345	1281	1.91
20	A	1342	1278	0.18
21	A	1322	1260	2.44
22	A	1234	1175	1.53
23	A	1147	1092	4.77
24	A	1123	1070	6.75
25	A	1077	1026	1.48
26	A	1063	1012	5.23
27	A	1041	991	11.01
28	A	1021	972	41.33
29	A	976	930	21.47
30	A	958	912	37.53
31	A	933	889	1.61
32	A	908	865	3.07
33	A	798	760	0.50
34	A	606	577	6.13
35	A	557	531	9.89
36	A	475	453	0.39
37	A	332	316	0.33
38	A	295	281	1.84
39	A	224	213	1.05
40	A	175	166	1.01
41	A	134	127	0.05
42	A	85	81	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.761	0.472	0.024
H2	3.003	1.248	-0.711
H3	2.678	0.947	1.006
H4	3.612	-0.218	0.050
C5	1.497	-0.246	-0.345
H6	1.485	-0.740	-1.318
C7	0.408	-0.319	0.419
H8	0.410	0.179	1.390
C9	-0.856	-1.041	0.048
H10	-0.715	-1.575	-0.901
H11	-1.062	-1.819	0.797
C12	-2.083	-0.165	-0.063
H13	-3.031	-0.696	-0.143
C14	-2.091	1.167	-0.081
H15	-3.021	1.720	-0.172
H16	-1.173	1.744	-0.014

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0959	1.0941	1.0959	1.5004	2.2135	2.5144	2.7354	3.9215	4.1396	4.5241	4.8866	5.9109	4.9032	5.9187	4.1356
H2	1.0959		1.7737	1.7609	2.1524	2.5734	3.2352	3.5045	4.5505	4.6722	5.3107	5.3176	6.3640	5.1333	6.0661	4.2630
H3	1.0941	1.7737		1.7734	2.1555	3.1100	2.6652	2.4258	4.1671	4.6388	4.6570	5.0047	6.0508	4.8969	5.8708	4.0635
H4	1.0959	1.7609	1.7734		2.1518	2.5820	3.2272	3.4942	4.5434	4.6338	4.9970	5.6960	6.6625	5.8704	6.9139	5.1728
C5	1.5004	2.1524	2.1555	2.1518		1.0908	1.3328	2.0914	2.5149	2.6402	3.2138	3.5916	4.5543	3.8652	4.9301	3.3471
H6	2.2135	2.5734	3.1100	2.5820	1.0908		2.0869	3.0549	2.7272	2.3901	3.4820	3.8254	4.6660	4.2371	5.2599	3.8652
C7	2.5144	3.2352	2.6652	3.2272	1.3328	2.0869		1.0909	1.5023	2.1409	2.1340	2.5410	3.5041	2.9496	4.0321	2.6349
H8	2.7354	3.5045	2.4258	3.4942	2.0914	3.0549	1.0909		2.2117	3.0972	2.5515	2.9051	3.8665	3.0647	4.0718	2.6317
C9	3.9215	4.5505	4.1671	4.5434	2.5149	2.7272	1.5023	2.2117		1.0983	1.0991	1.5112	2.2098	2.5330	3.5151	2.8042
H10	4.1396	4.6722	4.6388	4.6338	2.6402	2.3901	2.1409	3.0972	1.0983		1.7502	2.1356	2.5899	3.1754	4.0870	3.4666
H11	4.5241	5.3107	4.6570	4.9970	3.2138	3.4820	2.1340	2.5515	1.0991	1.7502		2.1248	2.4531	3.2776	4.1586	3.6559
C12	4.8866	5.3176	5.0047	5.6960	3.5916	3.8254	2.5410	2.9051	1.5112	2.1356	2.1248		1.0894	1.3319	2.1081	2.1154
H13	5.9109	6.3640	6.0508	6.6625	4.5543	4.6660	3.5041	3.8665	2.2098	2.5899	2.4531	1.0894		2.0870	2.4157	3.0693
C14	4.9032	5.1333	4.8969	5.8704	3.8652	4.2371	2.9496	3.0647	2.5330	3.1754	3.2776	1.3319	2.0870		1.0855	1.0865
H15	5.9187	6.0661	5.8708	6.9139	4.9301	5.2599	4.0321	4.0718	3.5151	4.0870	4.1586	2.1081	2.4157	1.0855		1.8544
H16	4.1356	4.2630	4.0635	5.1728	3.3471	3.8652	2.6349	2.6317	2.8042	3.4666	3.6559	2.1154	3.0693	1.0865	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.461	C1	C5	C7	125.005
H2	C1	H3	108.176	H2	C1	H4	106.911
H2	C1	C5	111.040	H3	C1	H4	108.149
H3	C1	C5	111.400	H4	C1	C5	110.992
C5	C7	H8	118.949	C5	C7	C9	124.898
H6	C5	C7	118.534	C7	C9	H10	109.846
C7	C9	H11	109.260	C7	C9	C12	114.962
H8	C7	C9	116.152	C9	C12	H13	115.408
C9	C12	C14	125.862	H10	C9	H11	105.590
H10	C9	C12	108.819	H11	C9	C12	107.935
C12	C14	H15	121.057	C12	C14	H16	121.694
H13	C12	C14	118.727	H15	C14	H16	117.248

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.674
2	H	0.166
3	H	0.159
4	H	0.165
5	C	-0.036
6	H	0.140
7	C	0.017
8	H	0.143
9	C	-0.415
10	H	0.160
11	H	0.166
12	C	-0.113
13	H	0.145
14	C	-0.323
15	H	0.148
16	H	0.152

	x	y	z	Total
	0.341	-0.310	-0.066	0.465
CHELPG
AIM
ESP

	x	y	z
x	12.954	0.155	-0.856
y	0.155	10.604	0.101
z	-0.856	0.101	8.602

<r²>	234.599
(<r²>)^1/2	15.317

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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