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	hartrees
Energy at 0K	-234.580120
Energy at 298.15K	-234.589768
Nuclear repulsion energy	217.424972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3128	13.13
2	A	3183	3050	30.48
3	A	3174	3042	15.39
4	A	3163	3031	16.33
5	A	3161	3029	16.06
6	A	3150	3018	2.59
7	A	3106	2977	15.20
8	A	3082	2953	12.12
9	A	3047	2920	26.20
10	A	3031	2905	23.97
11	A	1755	1682	3.89
12	A	1723	1651	20.38
13	A	1470	1409	9.19
14	A	1456	1396	0.46
15	A	1455	1394	11.96
16	A	1437	1377	7.46
17	A	1425	1366	9.55
18	A	1382	1325	2.21
19	A	1333	1277	3.62
20	A	1320	1265	0.62
21	A	1288	1234	0.45
22	A	1218	1167	2.32
23	A	1131	1083	4.15
24	A	1084	1039	8.54
25	A	1049	1006	1.85
26	A	1029	986	13.00
27	A	1006	964	0.66
28	A	1003	961	2.06
29	A	970	930	20.51
30	A	953	913	24.97
31	A	931	892	4.93
32	A	887	850	4.23
33	A	729	699	30.36
34	A	603	578	7.45
35	A	567	543	2.67
36	A	525	503	13.79
37	A	397	381	0.38
38	A	286	274	0.01
39	A	207	198	0.13
40	A	139	133	0.11
41	A	127	122	0.31
42	A	39	37	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.288	-0.108	-0.773
H2	-3.240	0.413	-0.597
H3	-1.696	0.490	-1.474
H4	-2.536	-1.057	-1.269
C5	-1.577	-0.365	0.518
H6	-2.113	-1.003	1.225
C7	-0.377	0.091	0.896
H8	-0.008	-0.215	1.878
C9	0.541	0.987	0.123
H10	0.040	1.400	-0.764
H11	0.788	1.864	0.745
C12	1.836	0.351	-0.307
H13	2.575	1.040	-0.725
C14	2.140	-0.946	-0.228
H15	3.104	-1.318	-0.570
H16	1.436	-1.675	0.173

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0997	1.0950	1.0993	1.4958	2.1966	2.5451	3.4985	3.1632	2.7740	3.9570	4.1750	4.9968	4.5387	5.5295	4.1493
H2	1.0997		1.7767	1.7630	2.1480	2.5684	3.2448	4.1193	3.8914	3.4294	4.4870	5.0841	5.8500	5.5606	6.5758	5.1786
H3	1.0950	1.7767		1.7727	2.1706	3.1128	2.7417	3.8191	2.7933	2.0848	3.6033	3.7223	4.3713	4.2812	5.2088	4.1490
H4	1.0993	1.7630	1.7727		2.1433	2.5312	3.2669	4.1245	3.9484	3.5963	4.8628	4.6929	5.5518	4.7920	5.6897	4.2713
C5	1.4958	2.1480	2.1706	2.1433		1.0935	1.3382	2.0822	2.5435	2.7157	3.2581	3.5830	4.5558	3.8346	4.8991	3.3034
H6	2.1966	2.5684	3.1128	2.5312	1.0935		2.0783	2.3407	3.4958	3.7911	4.1074	4.4469	5.4732	4.4944	5.5263	3.7624
C7	2.5451	3.2448	2.7417	3.2669	1.3382	2.0783		1.0929	1.4979	2.1556	2.1271	2.5324	3.4992	2.9449	4.0317	2.6327
H8	3.4985	4.1193	3.8191	4.1245	2.0822	2.3407	1.0929		2.1972	3.0979	2.4985	2.9148	3.8760	3.0952	4.1102	2.6691
C9	3.1632	3.8914	2.7933	3.9484	2.5435	3.4958	1.4979	2.1972		1.0998	1.1031	1.5057	2.2045	2.5328	3.5165	2.8094
H10	2.7740	3.4294	2.0848	3.5963	2.7157	3.7911	2.1556	3.0979	1.0998		1.7475	2.1294	2.5607	3.1935	4.1006	3.5052
H11	3.9570	4.4870	3.6033	4.8628	3.2581	4.1074	2.1271	2.4985	1.1031	1.7475		2.1202	2.4562	3.2661	4.1497	3.6434
C12	4.1750	5.0841	3.7223	4.6929	3.5830	4.4469	2.5324	2.9148	1.5057	2.1294	2.1202		1.0937	1.3338	2.1125	2.1201
H13	4.9968	5.8500	4.3713	5.5518	4.5558	5.4732	3.4992	3.8760	2.2045	2.5607	2.4562	1.0937		2.0926	2.4217	3.0782
C14	4.5387	5.5606	4.2812	4.7920	3.8346	4.4944	2.9449	3.0952	2.5328	3.1935	3.2661	1.3338	2.0926		1.0891	1.0900
H15	5.5295	6.5758	5.2088	5.6897	4.8991	5.5263	4.0317	4.1102	3.5165	4.1006	4.1497	2.1125	2.4217	1.0891		1.8605
H16	4.1493	5.1786	4.1490	4.2713	3.3034	3.7624	2.6327	2.6691	2.8094	3.5052	3.6434	2.1201	3.0782	1.0900	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.186	C1	C5	C7	127.721
H2	C1	H3	108.102	H2	C1	H4	106.596
H2	C1	C5	110.778	H3	C1	H4	107.775
H3	C1	C5	112.905	H4	C1	C5	110.430
C5	C7	H8	117.490	C5	C7	C9	127.398
H6	C5	C7	117.093	C7	C9	H10	111.237
C7	C9	H11	108.789	C7	C9	C12	114.940
H8	C7	C9	115.112	C9	C12	H13	115.092
C9	C12	C14	126.144	H10	C9	H11	104.992
H10	C9	C12	108.630	H11	C9	C12	107.729
C12	C14	H15	121.037	C12	C14	H16	121.699
H13	C12	C14	118.764	H15	C14	H16	117.262

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

using model chemistry: mPW1PW91/aug-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	0.169
2	H	0.001
3	H	-0.299
4	H	0.014
5	C	0.280
6	H	-0.570
7	C	1.285
8	H	-0.598
9	C	0.373
10	H	-0.157
11	H	-0.061
12	C	0.752
13	H	-0.557
14	C	0.237
15	H	-0.414
16	H	-0.454

	x	y	z	Total
	-0.386	0.350	-0.231	0.570
CHELPG
AIM
ESP

	x	y	z
x	13.669	0.126	0.406
y	0.126	10.913	-0.103
z	0.406	-0.103	9.579

<r²>	212.402
(<r²>)^1/2	14.574

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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