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	hartrees
Energy at 0K	-234.621490
Energy at 298.15K	-234.631306
HF Energy	-234.621490
Nuclear repulsion energy	213.541956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3111	12.55
2	A'	3182	3039	19.62
3	A'	3170	3027	2.61
4	A'	3160	3018	13.02
5	A'	3155	3013	15.82
6	A'	3141	3000	32.77
7	A'	3062	2924	20.12
8	A'	3041	2904	30.36
9	A'	1762	1682	25.54
10	A'	1700	1623	8.46
11	A'	1522	1454	6.09
12	A'	1489	1422	7.19
13	A'	1466	1400	3.39
14	A'	1435	1371	7.98
15	A'	1399	1336	10.08
16	A'	1366	1305	4.57
17	A'	1344	1283	0.89
18	A'	1319	1260	0.26
19	A'	1209	1155	6.04
20	A'	1108	1058	2.66
21	A'	1061	1013	3.15
22	A'	966	923	1.72
23	A'	904	863	3.23
24	A'	581	555	2.86
25	A'	479	457	0.25
26	A'	324	309	0.66
27	A'	159	152	0.75
28	A"	3135	2994	30.91
29	A"	3066	2928	13.26
30	A"	1506	1438	9.69
31	A"	1308	1250	0.29
32	A"	1118	1068	1.44
33	A"	1040	994	43.44
34	A"	983	939	17.66
35	A"	937	895	42.91
36	A"	884	844	1.60
37	A"	776	741	8.08
38	A"	628	600	2.21
39	A"	302	289	1.87
40	A"	231	221	0.95
41	A"	143	137	1.46
42	A"	93	89	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	-0.084	3.952	0.000
H2	1.398	2.847	0.000
C3	0.318	2.947	0.000
H4	-1.553	2.023	0.000
C5	-0.476	1.881	0.000
H6	1.077	0.366	0.000
C7	0.000	0.506	0.000
H8	-1.884	-0.368	0.000
C9	-0.811	-0.551	0.000
H10	-0.863	-2.476	0.870
H11	-0.863	-2.476	-0.870
C12	-0.404	-1.993	0.000
H13	1.289	-3.338	0.000
H14	1.575	-1.839	-0.883
H15	1.575	-1.839	0.883
C16	1.095	-2.265	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8493	1.0824	2.4251	2.1079	3.7694	3.4476	4.6801	4.5610	6.5338	6.5338	5.9541	7.4188	6.0884	6.0884	6.3280
H2	1.8493		1.0847	3.0643	2.1080	2.5013	2.7266	4.5940	4.0522	5.8485	5.8485	5.1645	6.1859	4.7712	4.7712	5.1205
C3	1.0824	1.0847		2.0874	1.3294	2.6905	2.4623	3.9800	3.6755	5.6186	5.6186	4.9931	6.3602	5.0266	5.0266	5.2699
H4	2.4251	3.0643	2.0874		1.0869	3.1085	2.1714	2.4137	2.6782	4.6341	4.6341	4.1773	6.0681	5.0476	5.0476	5.0398
C5	2.1079	2.1080	1.3294	1.0869		2.1693	1.4553	2.6534	2.4544	4.4601	4.4601	3.8749	5.5096	4.3384	4.3384	4.4336
H6	3.7694	2.5013	2.6905	3.1085	2.1693		1.0858	3.0502	2.0985	3.5497	3.5497	2.7856	3.7104	2.4268	2.4268	2.6310
C7	3.4476	2.7266	2.4623	2.1714	1.4553	1.0858		2.0765	1.3316	3.2240	3.2240	2.5314	4.0544	2.9592	2.9592	2.9792
H8	4.6801	4.5940	3.9800	2.4137	2.6534	3.0502	2.0765		1.0881	2.4983	2.4983	2.1978	4.3461	3.8607	3.8607	3.5315
C9	4.5610	4.0522	3.6755	2.6782	2.4544	2.0985	1.3316	1.0881		2.1138	2.1138	1.4991	3.4903	2.8517	2.8517	2.5638
H10	6.5338	5.8485	5.6186	4.6341	4.4601	3.5497	3.2240	2.4983	2.1138		1.7392	1.0957	2.4765	3.0700	2.5204	2.1535
H11	6.5338	5.8485	5.6186	4.6341	4.4601	3.5497	3.2240	2.4983	2.1138	1.7392		1.0957	2.4765	2.5204	3.0700	2.1535
C12	5.9541	5.1645	4.9931	4.1773	3.8749	2.7856	2.5314	2.1978	1.4991	1.0957	1.0957		2.1624	2.1727	2.1727	1.5237
H13	7.4188	6.1859	6.3602	6.0681	5.5096	3.7104	4.0544	4.3461	3.4903	2.4765	2.4765	2.1624		1.7637	1.7637	1.0908
H14	6.0884	4.7712	5.0266	5.0476	4.3384	2.4268	2.9592	3.8607	2.8517	3.0700	2.5204	2.1727	1.7637		1.7667	1.0918
H15	6.0884	4.7712	5.0266	5.0476	4.3384	2.4268	2.9592	3.8607	2.8517	2.5204	3.0700	2.1727	1.7637	1.7667		1.0918
C16	6.3280	5.1205	5.2699	5.0398	4.4336	2.6310	2.9792	3.5315	2.5638	2.1535	2.1535	1.5237	1.0908	1.0918	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.152	H1	C3	C5	121.512
H2	C3	C5	121.336	C3	C5	H4	119.169
C3	C5	C7	124.250	H4	C5	C7	116.581
C5	C7	H6	116.472	C5	C7	C9	123.397
H6	C7	C9	120.132	C7	C9	H8	117.874
C7	C9	C12	126.731	H8	C9	C12	115.396
C9	C12	H10	108.091	C9	C12	H11	108.091
C9	C12	C16	116.020	H10	C12	H11	105.047
H10	C12	C16	109.510	H11	C12	C16	109.510
C12	C16	H13	110.507	C12	C16	H14	111.267
C12	C16	H15	111.267	H13	C16	H14	107.821
H13	C16	H15	107.821	H14	C16	H15	108.012

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: wB97X-D/TZVP

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	H	0.123
2	H	0.124
3	C	-0.316
4	H	0.126
5	C	-0.083
6	H	0.147
7	C	-0.093
8	H	0.133
9	C	-0.204
10	H	0.123
11	H	0.123
12	C	-0.185
13	H	0.132
14	H	0.127
15	H	0.127
16	C	-0.403

	x	y	z	Total
	-0.163	-0.768	0.000	0.785
CHELPG
AIM
ESP

	x	y	z
x	10.285	2.006	0.000
y	2.006	16.560	0.000
z	0.000	0.000	7.290

<r²>	247.813
(<r²>)^1/2	15.742

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)