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	hartrees
Energy at 0K	-234.364989
Energy at 298.15K	-234.374743
Nuclear repulsion energy	215.918625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3136	15.16
2	A'	3119	3098	3.28
3	A'	3065	3044	10.75
4	A'	3059	3038	28.79
5	A'	3036	3015	27.24
6	A'	3035	3014	11.92
7	A'	2972	2951	19.32
8	A'	2921	2901	24.96
9	A'	1655	1644	16.06
10	A'	1604	1593	3.29
11	A'	1461	1451	7.71
12	A'	1427	1417	9.01
13	A'	1410	1400	17.94
14	A'	1367	1358	2.66
15	A'	1354	1345	1.47
16	A'	1341	1332	4.13
17	A'	1280	1271	0.61
18	A'	1264	1255	11.48
19	A'	1148	1140	0.63
20	A'	1047	1040	5.14
21	A'	1022	1015	3.10
22	A'	913	907	3.44
23	A'	795	789	7.96
24	A'	702	698	1.43
25	A'	414	411	0.40
26	A'	274	273	2.30
27	A'	183	181	0.31
28	A"	3045	3024	22.33
29	A"	2934	2914	13.55
30	A"	1453	1443	7.58
31	A"	1258	1249	0.34
32	A"	1061	1054	4.10
33	A"	1010	1003	11.94
34	A"	959	952	1.67
35	A"	887	880	40.98
36	A"	808	803	2.16
37	A"	740	735	1.19
38	A"	612	607	26.04
39	A"	378	375	0.02
40	A"	289	287	0.05
41	A"	128	127	0.29
42	A"	81	80	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-2.063	1.261	0.000
C2	-1.228	0.551	0.000
H3	0.020	2.211	0.000
C4	0.000	1.115	0.000
H5	1.394	-0.580	0.000
C6	1.319	0.507	0.000
H7	3.436	0.749	0.000
H8	2.437	2.319	0.000
C9	2.456	1.227	0.000
H10	-2.378	-0.988	0.870
H11	-2.378	-0.988	-0.870
C12	-1.704	-0.874	0.000
H13	-1.230	-2.986	0.000
H14	-0.054	-2.003	-0.890
H15	-0.054	-2.003	0.890
C16	-0.698	-2.024	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0957	2.2901	2.0683	3.9167	3.4652	5.5229	4.6228	4.5199	2.4312	2.4312	2.1649	4.3274	3.9346	3.9346	3.5569
C2	1.0957		2.0773	1.3517	2.8558	2.5477	4.6684	4.0691	3.7462	2.1086	2.1086	1.5027	3.5368	2.9487	2.9487	2.6290
H3	2.2901	2.0773		1.0962	3.1112	2.1427	3.7155	2.4189	2.6277	4.0918	4.0918	3.5348	5.3452	4.3082	4.3082	4.2956
C4	2.0683	1.3517	1.0962		2.1950	1.4525	3.4554	2.7178	2.4590	3.2916	3.2916	2.6197	4.2814	3.2435	3.2435	3.2158
H5	3.9167	2.8558	3.1112	2.1950		1.0900	2.4366	3.0810	2.0961	3.8924	3.8924	3.1121	3.5595	2.2168	2.2168	2.5417
C6	3.4652	2.5477	2.1427	1.4525	1.0900		2.1306	2.1287	1.3458	4.0817	4.0817	3.3240	4.3240	2.9967	2.9967	3.2365
H7	5.5229	4.6684	3.7155	3.4554	2.4366	2.1306		1.8608	1.0897	6.1300	6.1300	5.3904	5.9764	4.5331	4.5331	4.9778
H8	4.6228	4.0691	2.4189	2.7178	3.0810	2.1287	1.8608		1.0925	5.9054	5.9054	5.2292	6.4484	5.0674	5.0674	5.3560
C9	4.5199	3.7462	2.6277	2.4590	2.0961	1.3458	1.0897	1.0925		5.3882	5.3882	4.6610	5.5975	4.1866	4.1866	4.5295
H10	2.4312	2.1086	4.0918	3.2916	3.8924	4.0817	6.1300	5.9054	5.3882		1.7391	1.1060	2.4631	3.0866	2.5362	2.1569
H11	2.4312	2.1086	4.0918	3.2916	3.8924	4.0817	6.1300	5.9054	5.3882	1.7391		1.1060	2.4631	2.5362	3.0866	2.1569
C12	2.1649	1.5027	3.5348	2.6197	3.1121	3.3240	5.3904	5.2292	4.6610	1.1060	1.1060		2.1641	2.1884	2.1884	1.5277
H13	4.3274	3.5368	5.3452	4.2814	3.5595	4.3240	5.9764	6.4484	5.5975	2.4631	2.4631	2.1641		1.7716	1.7716	1.0990
H14	3.9346	2.9487	4.3082	3.2435	2.2168	2.9967	4.5331	5.0674	4.1866	3.0866	2.5362	2.1884	1.7716		1.7796	1.0985
H15	3.9346	2.9487	4.3082	3.2435	2.2168	2.9967	4.5331	5.0674	4.1866	2.5362	3.0866	2.1884	1.7716	1.7796		1.0985
C16	3.5569	2.6290	4.2956	3.2158	2.5417	3.2365	4.9778	5.3560	4.5295	2.1569	2.1569	1.5277	1.0990	1.0985	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.969	H1	C2	C12	111.892
C2	C4	H3	115.732	C2	C4	C6	130.577
C2	C12	H10	106.877	C2	C12	H11	106.877
C2	C12	C16	120.339	H3	C4	C6	113.691
C4	C2	C12	133.139	C4	C6	H5	118.687
C4	C6	C9	122.937	H5	C6	C9	118.376
C6	C9	H7	121.695	C6	C9	H8	121.281
H7	C9	H8	117.024	H10	C12	H11	103.672
H10	C12	C16	108.913	H11	C12	C16	108.913
C12	C16	H13	109.873	C12	C16	H14	111.835
C12	C16	H15	111.835	H13	C16	H14	107.451
H13	C16	H15	107.451	H14	C16	H15	108.200

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.093
2	C	-0.131
3	H	0.086
4	C	-0.081
5	H	0.096
6	C	-0.053
7	H	0.105
8	H	0.094
9	C	-0.267
10	H	0.092
11	H	0.092
12	C	-0.119
13	H	0.091
14	H	0.097
15	H	0.097
16	C	-0.292

	x	y	z	Total
	-0.641	-0.552	0.000	0.846
CHELPG
AIM
ESP

	x	y	z
x	16.706	2.773	0.000
y	2.773	11.802	0.000
z	0.000	0.000	7.094

<r²>	220.519
(<r²>)^1/2	14.850

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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