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	hartrees
Energy at 0K	-234.495205
Energy at 298.15K	-234.504822
Nuclear repulsion energy	217.382128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3119	16.83
2	A	3178	3040	36.59
3	A	3174	3036	11.71
4	A	3160	3023	26.08
5	A	3160	3022	13.66
6	A	3148	3012	1.36
7	A	3106	2971	15.43
8	A	3078	2944	11.54
9	A	3050	2917	27.49
10	A	3028	2897	23.33
11	A	1753	1677	3.93
12	A	1726	1651	20.51
13	A	1490	1426	8.90
14	A	1479	1415	7.97
15	A	1465	1401	8.49
16	A	1447	1384	3.92
17	A	1434	1371	11.19
18	A	1399	1338	2.44
19	A	1335	1277	4.12
20	A	1323	1266	0.75
21	A	1288	1233	0.57
22	A	1217	1164	2.64
23	A	1133	1084	3.49
24	A	1086	1039	10.02
25	A	1056	1010	1.55
26	A	1032	987	14.93
27	A	1012	968	0.61
28	A	1003	960	2.01
29	A	965	923	13.98
30	A	943	902	35.97
31	A	930	889	5.87
32	A	887	849	5.52
33	A	728	697	33.52
34	A	600	574	9.43
35	A	572	547	2.30
36	A	523	500	13.61
37	A	402	385	0.57
38	A	266	254	0.06
39	A	213	204	0.16
40	A	144	138	0.11
41	A	125	120	0.49
42	A	44	42	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.336	0.069	-0.741
H2	-3.281	0.518	-0.415
H3	-1.777	0.828	-1.291
H4	-2.596	-0.729	-1.444
C5	-1.581	-0.482	0.425
H6	-2.094	-1.267	0.979
C7	-0.367	-0.126	0.858
H8	0.033	-0.651	1.725
C9	0.532	0.929	0.293
H10	0.034	1.485	-0.510
H11	0.737	1.676	1.073
C12	1.854	0.423	-0.220
H13	2.583	1.194	-0.463
C14	2.184	-0.856	-0.398
H15	3.160	-1.137	-0.778
H16	1.486	-1.658	-0.177

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0953	1.0909	1.0950	1.4953	2.1916	2.5448	3.4947	3.1677	2.7708	3.9131	4.2371	5.0538	4.6264	5.6270	4.2327
H2	1.0953		1.7676	1.7559	2.1445	2.5574	3.2452	4.1145	3.8999	3.4548	4.4381	5.1394	5.9030	5.6347	6.6599	5.2460
H3	1.0909	1.7676		1.7654	2.1678	3.1048	2.7420	3.8153	2.8016	2.0792	3.5530	3.8071	4.4529	4.3952	5.3379	4.2509
H4	1.0950	1.7559	1.7654		2.1414	2.5320	3.2608	4.1180	3.9428	3.5624	4.8187	4.7562	5.6104	4.8939	5.8080	4.3739
C5	1.4953	2.1445	2.1678	2.1414		1.0890	1.3371	2.0786	2.5440	2.7115	3.2319	3.6096	4.5754	3.8713	4.9343	3.3392
H6	2.1916	2.5574	3.1048	2.5320	1.0890		2.0734	2.3366	3.4912	3.7840	4.0842	4.4581	5.4780	4.5124	5.5412	3.7821
C7	2.5448	3.2452	2.7420	3.2608	1.3371	2.0734		1.0888	1.4971	2.1516	2.1237	2.5287	3.4916	2.9353	4.0170	2.6175
H8	3.4947	4.1145	3.8153	4.1180	2.0786	2.3366	1.0888		2.1900	3.0912	2.5165	2.8723	3.8334	3.0293	4.0350	2.5968
C9	3.1677	3.8999	2.8016	3.9428	2.5440	3.4912	1.4971	2.1900		1.0957	1.0992	1.5053	2.2018	2.5280	3.5098	2.7970
H10	2.7708	3.4548	2.0792	3.5624	2.7115	3.7840	2.1516	3.0912	1.0957		1.7418	2.1267	2.5656	3.1798	4.0882	3.4782
H11	3.9131	4.4381	3.5530	4.8187	3.2319	4.0842	2.1237	2.5165	1.0992	1.7418		2.1186	2.4496	3.2659	4.1482	3.6381
C12	4.2371	5.1394	3.8071	4.7562	3.6096	4.4581	2.5287	2.8723	1.5053	2.1267	2.1186		1.0891	1.3324	2.1093	2.1133
H13	5.0538	5.9030	4.4529	5.6104	4.5754	5.4780	3.4916	3.8334	2.2018	2.5656	2.4496	1.0891		2.0894	2.4216	3.0690
C14	4.6264	5.6347	4.3952	4.8939	3.8713	4.5124	2.9353	3.0293	2.5280	3.1798	3.2659	1.3324	2.0894		1.0845	1.0858
H15	5.6270	6.6599	5.3379	5.8080	4.9343	5.5412	4.0170	4.0350	3.5098	4.0882	4.1482	2.1093	2.4216	1.0845		1.8532
H16	4.2327	5.2460	4.2509	4.3739	3.3392	3.7821	2.6175	2.5968	2.7970	3.4782	3.6381	2.1133	3.0690	1.0858	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.095	C1	C5	C7	127.833
H2	C1	H3	107.903	H2	C1	H4	106.579
H2	C1	C5	110.803	H3	C1	H4	107.737
H3	C1	C5	112.981	H4	C1	C5	110.571
C5	C7	H8	117.568	C5	C7	C9	127.597
H6	C5	C7	117.072	C7	C9	H10	111.213
C7	C9	H11	108.802	C7	C9	C12	114.753
H8	C7	C9	114.835	C9	C12	H13	115.203
C9	C12	C14	125.855	H10	C9	H11	105.043
H10	C9	C12	108.677	H11	C9	C12	107.854
C12	C14	H15	121.216	C12	C14	H16	121.505
H13	C12	C14	118.941	H15	C14	H16	117.278

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

using model chemistry: B1B95/6-31+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	-0.661
2	H	0.168
3	H	0.149
4	H	0.168
5	C	-0.048
6	H	0.140
7	C	-0.003
8	H	0.143
9	C	-0.412
10	H	0.151
11	H	0.171
12	C	-0.022
13	H	0.140
14	C	-0.374
15	H	0.142
16	H	0.148

	x	y	z	Total
	-0.417	0.392	-0.145	0.591
CHELPG
AIM
ESP

	x	y	z
x	13.061	0.060	0.451
y	0.060	10.369	0.156
z	0.451	0.156	8.730

<r²>	214.640
(<r²>)^1/2	14.651

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

using model chemistry: B1B95/6-31+G**

States and conformations

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