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	hartrees
Energy at 0K	-234.292189
Energy at 298.15K	-234.301915
Nuclear repulsion energy	214.882640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3156	13.88
2	A'	3133	3115	3.98
3	A'	3073	3055	29.66
4	A'	3070	3053	7.40
5	A'	3052	3034	32.83
6	A'	3048	3030	3.65
7	A'	2976	2959	18.97
8	A'	2926	2909	29.06
9	A'	1670	1661	15.43
10	A'	1612	1603	2.23
11	A'	1436	1427	7.69
12	A'	1411	1402	8.77
13	A'	1385	1377	14.57
14	A'	1354	1346	2.51
15	A'	1340	1333	1.06
16	A'	1329	1321	6.03
17	A'	1263	1255	0.70
18	A'	1254	1247	12.31
19	A'	1146	1139	0.84
20	A'	1049	1043	5.93
21	A'	1020	1014	1.98
22	A'	914	908	3.97
23	A'	803	798	7.27
24	A'	700	696	1.40
25	A'	413	410	0.35
26	A'	274	272	2.42
27	A'	180	179	0.36
28	A"	3063	3045	20.04
29	A"	2945	2928	15.62
30	A"	1425	1417	5.63
31	A"	1248	1240	0.21
32	A"	1050	1044	3.94
33	A"	1006	1001	9.27
34	A"	951	946	1.97
35	A"	875	870	32.19
36	A"	807	802	1.56
37	A"	737	733	1.73
38	A"	611	607	21.99
39	A"	376	374	0.00
40	A"	291	290	0.00
41	A"	131	130	0.22
42	A"	81	80	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	-2.078	1.267	0.000
C2	-1.236	0.551	0.000
H3	0.019	2.225	0.000
C4	0.000	1.119	0.000
H5	1.397	-0.589	0.000
C6	1.323	0.508	0.000
H7	3.455	0.745	0.000
H8	2.449	2.332	0.000
C9	2.469	1.230	0.000
H10	-2.392	-0.994	0.876
H11	-2.392	-0.994	-0.876
C12	-1.710	-0.879	0.000
H13	-1.231	-3.000	0.000
H14	-0.049	-2.006	-0.897
H15	-0.049	-2.006	0.897
C16	-0.700	-2.027	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.1053	2.3057	2.0834	3.9395	3.4850	5.5576	4.6508	4.5469	2.4453	2.4453	2.1773	4.3509	3.9541	3.9541	3.5713
C2	1.1053		2.0919	1.3605	2.8691	2.5597	4.6950	4.0930	3.7665	2.1193	2.1193	1.5066	3.5517	2.9585	2.9585	2.6338
H3	2.3057	2.0919		1.1053	3.1323	2.1555	3.7406	2.4321	2.6434	4.1161	4.1161	3.5527	5.3724	4.3249	4.3249	4.3122
C4	2.0834	1.3605	1.1053		2.2065	1.4576	3.4751	2.7329	2.4711	3.3100	3.3100	2.6301	4.2997	3.2517	3.2517	3.2236
H5	3.9395	2.8691	3.1323	2.2065		1.0992	2.4523	3.1047	2.1113	3.9098	3.9098	3.1204	3.5665	2.2142	2.2142	2.5426
C6	3.4850	2.5597	2.1555	1.4576	1.0992		2.1447	2.1437	1.3541	4.1020	4.1020	3.3353	4.3395	3.0011	3.0011	3.2435
H7	5.5576	4.6950	3.7406	3.4751	2.4523	2.1447		1.8793	1.0992	6.1625	6.1625	5.4141	5.9983	4.5438	4.5438	4.9944
H8	4.6508	4.0930	2.4321	2.7329	3.1047	2.1437	1.8793		1.1022	5.9387	5.9387	5.2545	6.4790	5.0855	5.0855	5.3778
C9	4.5469	3.7665	2.6434	2.4711	2.1113	1.3541	1.0992	1.1022		5.4168	5.4168	4.6808	5.6199	4.1969	4.1969	4.5442
H10	2.4453	2.1193	4.1161	3.3100	3.9098	4.1020	6.1625	5.9387	5.4168		1.7516	1.1159	2.4781	3.1076	2.5523	2.1676
H11	2.4453	2.1193	4.1161	3.3100	3.9098	4.1020	6.1625	5.9387	5.4168	1.7516		1.1159	2.4781	2.5523	3.1076	2.1676
C12	2.1773	1.5066	3.5527	2.6301	3.1204	3.3353	5.4141	5.2545	4.6808	1.1159	1.1159		2.1751	2.1988	2.1988	1.5297
H13	4.3509	3.5517	5.3724	4.2997	3.5665	4.3395	5.9983	6.4790	5.6199	2.4781	2.4781	2.1751		1.7863	1.7863	1.1085
H14	3.9541	2.9585	4.3249	3.2517	2.2142	3.0011	4.5438	5.0855	4.1969	3.1076	2.5523	2.1988	1.7863		1.7943	1.1086
H15	3.9541	2.9585	4.3249	3.2517	2.2142	3.0011	4.5438	5.0855	4.1969	2.5523	3.1076	2.1988	1.7863	1.7943		1.1086
C16	3.5713	2.6338	4.3122	3.2236	2.5426	3.2435	4.9944	5.3778	4.5442	2.1676	2.1676	1.5297	1.1085	1.1086	1.1086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.942	H1	C2	C12	112.035
C2	C4	H3	115.690	C2	C4	C6	130.515
C2	C12	H10	106.881	C2	C12	H11	106.881
C2	C12	C16	120.321	H3	C4	C6	113.794
C4	C2	C12	133.023	C4	C6	H5	118.639
C4	C6	C9	122.969	H5	C6	C9	118.392
C6	C9	H7	121.558	C6	C9	H8	121.215
H7	C9	H8	117.226	H10	C12	H11	103.405
H10	C12	C16	109.027	H11	C12	C16	109.027
C12	C16	H13	110.039	C12	C16	H14	111.912
C12	C16	H15	111.912	H13	C16	H14	107.356
H13	C16	H15	107.356	H14	C16	H15	108.052

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

using model chemistry: PBEPBE/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	H	-0.003
2	C	-0.051
3	H	-0.021
4	C	0.005
5	H	-0.026
6	C	-0.041
7	H	0.021
8	H	0.017
9	C	-0.003
10	H	0.042
11	H	0.042
12	C	-0.053
13	H	0.026
14	H	0.050
15	H	0.050
16	C	-0.055

	x	y	z	Total
	-0.646	-0.573	0.000	0.863
CHELPG
AIM
ESP

	x	y	z
x	16.146	2.789	0.000
y	2.789	11.182	0.000
z	0.000	0.000	5.866

<r²>	221.920
(<r²>)^1/2	14.897

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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