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	hartrees
Energy at 0K	-234.613725
Energy at 298.15K	-234.623401
Nuclear repulsion energy	217.932479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3108	15.45
2	A	3172	3035	35.37
3	A	3165	3028	13.64
4	A	3152	3015	26.01
5	A	3151	3015	11.33
6	A	3140	3004	2.66
7	A	3097	2963	18.54
8	A	3070	2937	16.43
9	A	3045	2913	23.88
10	A	3024	2893	24.92
11	A	1755	1679	2.74
12	A	1726	1651	16.68
13	A	1493	1429	10.17
14	A	1483	1419	7.18
15	A	1471	1407	8.20
16	A	1446	1384	8.71
17	A	1436	1374	6.87
18	A	1402	1342	2.91
19	A	1343	1285	2.82
20	A	1328	1271	0.86
21	A	1296	1239	0.57
22	A	1230	1177	2.01
23	A	1135	1086	3.33
24	A	1091	1044	10.21
25	A	1064	1018	1.16
26	A	1044	998	14.15
27	A	1021	977	0.56
28	A	1008	964	1.92
29	A	972	929	15.33
30	A	950	909	29.35
31	A	932	891	5.50
32	A	890	851	4.75
33	A	735	703	32.29
34	A	605	579	8.66
35	A	571	546	2.22
36	A	525	502	14.21
37	A	400	383	0.32
38	A	285	273	0.03
39	A	209	200	0.09
40	A	141	135	0.23
41	A	130	125	0.25
42	A	41	39	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	-0.044	-0.764
H2	-3.259	0.436	-0.533
H3	-1.735	0.629	-1.407
H4	-2.536	-0.941	-1.345
C5	-1.574	-0.406	0.489
H6	-2.100	-1.096	1.145
C7	-0.373	0.013	0.886
H8	0.008	-0.372	1.829
C9	0.539	0.968	0.183
H10	0.044	1.431	-0.678
H11	0.766	1.802	0.861
C12	1.844	0.376	-0.274
H13	2.581	1.096	-0.622
C14	2.148	-0.916	-0.293
H15	3.113	-1.260	-0.645
H16	1.441	-1.671	0.035

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0946	1.0898	1.0943	1.4943	2.1892	2.5392	3.4884	3.1612	2.7725	3.9320	4.1960	5.0170	4.5595	5.5516	4.1594
H2	1.0946		1.7672	1.7546	2.1428	2.5502	3.2429	4.1109	3.9008	3.4524	4.4726	5.1094	5.8780	5.5783	6.5945	5.1816
H3	1.0898	1.7672		1.7642	2.1663	3.1018	2.7371	3.8093	2.7951	2.0830	3.5739	3.7624	4.4121	4.3252	5.2588	4.1782
H4	1.0943	1.7546	1.7642		2.1389	2.5320	3.2502	4.1070	3.9287	3.5676	4.8262	4.6971	5.5552	4.8007	5.7010	4.2724
C5	1.4943	2.1428	2.1663	2.1389		1.0876	1.3321	2.0731	2.5389	2.7116	3.2384	3.5880	4.5558	3.8371	4.8970	3.3009
H6	2.1892	2.5502	3.1018	2.5320	1.0876		2.0685	2.3315	3.4858	3.7820	4.0857	4.4421	5.4626	4.4882	5.5139	3.7553
C7	2.5392	3.2429	2.7371	3.2502	1.3321	2.0685		1.0874	1.4963	2.1516	2.1210	2.5284	3.4893	2.9342	4.0148	2.6175
H8	3.4884	4.1109	3.8093	4.1070	2.0731	2.3315	1.0874		2.1880	3.0877	2.4973	2.8900	3.8447	3.0624	4.0682	2.6382
C9	3.1612	3.9008	2.7951	3.9287	2.5389	3.4858	1.4963	2.1880		1.0950	1.0984	1.5044	2.1990	2.5231	3.5040	2.7928
H10	2.7725	3.4524	2.0830	3.5676	2.7116	3.7820	2.1516	3.0877	1.0950		1.7397	2.1248	2.5600	3.1750	4.0817	3.4752
H11	3.9320	4.4726	3.5739	4.8262	3.2384	4.0857	2.1210	2.4973	1.0984	1.7397		2.1179	2.4482	3.2602	4.1419	3.6328
C12	4.1960	5.1094	3.7624	4.6971	3.5880	4.4421	2.5284	2.8900	1.5044	2.1248	2.1179		1.0879	1.3270	2.1035	2.1081
H13	5.0170	5.8780	4.4121	5.5552	4.5558	5.4626	3.4893	3.8447	2.1990	2.5600	2.4482	1.0879		2.0839	2.4154	3.0631
C14	4.5595	5.5783	4.3252	4.8007	3.8371	4.4882	2.9342	3.0624	2.5231	3.1750	3.2602	1.3270	2.0839		1.0833	1.0845
H15	5.5516	6.5945	5.2588	5.7010	4.8970	5.5139	4.0148	4.0682	3.5040	4.0817	4.1419	2.1035	2.4154	1.0833		1.8505
H16	4.1594	5.1816	4.1782	4.2724	3.3009	3.7553	2.6175	2.6382	2.7928	3.4752	3.6328	2.1081	3.0631	1.0845	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.063	C1	C5	C7	127.805
H2	C1	H3	108.000	H2	C1	H4	106.567
H2	C1	C5	110.780	H3	C1	H4	107.749
H3	C1	C5	112.994	H4	C1	C5	110.487
C5	C7	H8	117.575	C5	C7	C9	127.604
H6	C5	C7	117.132	C7	C9	H10	111.315
C7	C9	H11	108.685	C7	C9	C12	114.834
H8	C7	C9	114.821	C9	C12	H13	115.117
C9	C12	C14	125.916	H10	C9	H11	104.959
H10	C9	C12	108.633	H11	C9	C12	107.901
C12	C14	H15	121.212	C12	C14	H16	121.568
H13	C12	C14	118.966	H15	C14	H16	117.218

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

using model chemistry: mPW1PW91/6-311G**

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	-0.312
2	H	0.131
3	H	0.119
4	H	0.132
5	C	-0.153
6	H	0.110
7	C	-0.181
8	H	0.117
9	C	-0.197
10	H	0.134
11	H	0.143
12	C	-0.176
13	H	0.109
14	C	-0.211
15	H	0.116
16	H	0.118

	x	y	z	Total
	-0.384	0.331	-0.171	0.535
CHELPG
AIM
ESP

	x	y	z
x	12.314	0.238	0.350
y	0.238	9.779	-0.164
z	0.350	-0.164	7.777

<r²>	212.150
(<r²>)^1/2	14.565

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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