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	hartrees
Energy at 0K	-234.617832
Energy at 298.15K	-234.627709
Nuclear repulsion energy	215.920598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3109	24.41
2	A'	3219	3084	2.21
3	A'	3158	3026	11.26
4	A'	3144	3012	39.50
5	A'	3121	2989	4.67
6	A'	3114	2983	44.43
7	A'	3052	2924	20.54
8	A'	3000	2874	34.53
9	A'	1734	1661	11.10
10	A'	1678	1607	1.38
11	A'	1543	1478	6.45
12	A'	1502	1439	2.09
13	A'	1496	1433	15.42
14	A'	1443	1383	2.29
15	A'	1421	1361	0.61
16	A'	1411	1351	10.68
17	A'	1340	1284	0.38
18	A'	1324	1268	8.92
19	A'	1188	1139	0.35
20	A'	1085	1040	3.87
21	A'	1057	1013	3.64
22	A'	942	903	2.04
23	A'	813	779	4.46
24	A'	721	690	1.98
25	A'	426	408	0.50
26	A'	281	269	2.34
27	A'	192	184	0.34
28	A"	3126	2995	31.04
29	A"	3017	2890	23.38
30	A"	1534	1470	5.38
31	A"	1318	1263	0.23
32	A"	1117	1070	2.95
33	A"	1052	1008	8.95
34	A"	1000	958	1.93
35	A"	924	885	41.79
36	A"	842	806	1.85
37	A"	770	738	1.98
38	A"	634	607	21.59
39	A"	390	374	0.00
40	A"	305	292	0.00
41	A"	123	117	0.15
42	A"	80	77	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	-2.057	1.264	0.000
C2	-1.225	0.556	0.000
H3	0.025	2.208	0.000
C4	0.000	1.117	0.000
H5	1.396	-0.578	0.000
C6	1.324	0.504	0.000
H7	3.435	0.750	0.000
H8	2.443	2.311	0.000
C9	2.457	1.223	0.000
H10	-2.376	-0.988	0.870
H11	-2.376	-0.988	-0.870
C12	-1.710	-0.873	0.000
H13	-1.235	-2.983	0.000
H14	-0.061	-2.005	-0.888
H15	-0.061	-2.005	0.888
C16	-0.702	-2.025	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0916	2.2857	2.0621	3.9134	3.4650	5.5158	4.6198	4.5144	2.4344	2.4344	2.1645	4.3257	3.9319	3.9319	3.5573
C2	1.0916		2.0713	1.3475	2.8564	2.5499	4.6644	4.0661	3.7425	2.1132	2.1132	1.5090	3.5397	2.9509	2.9509	2.6345
H3	2.2857	2.0713		1.0914	3.1054	2.1427	3.7090	2.4203	2.6246	4.0907	4.0907	3.5354	5.3418	4.3068	4.3068	4.2954
C4	2.0621	1.3475	1.0914		2.1959	1.4588	3.4545	2.7190	2.4596	3.2913	3.2913	2.6233	4.2820	3.2466	3.2466	3.2198
H5	3.9134	2.8564	3.1054	2.1959		1.0848	2.4332	3.0729	2.0904	3.8931	3.8931	3.1196	3.5646	2.2244	2.2244	2.5487
C6	3.4650	2.5499	2.1427	1.4588	1.0848		2.1252	2.1251	1.3420	4.0836	4.0836	3.3315	4.3255	3.0008	3.0008	3.2409
H7	5.5158	4.6644	3.7090	3.4545	2.4332	2.1252		1.8499	1.0861	6.1277	6.1277	5.3944	5.9785	4.5387	4.5387	4.9815
H8	4.6198	4.0661	2.4203	2.7190	3.0729	2.1251	1.8499		1.0883	5.9044	5.9044	5.2325	6.4462	5.0684	5.0684	5.3567
C9	4.5144	3.7425	2.6246	2.4596	2.0904	1.3420	1.0861	1.0883		5.3860	5.3860	4.6643	5.5967	4.1894	4.1894	4.5313
H10	2.4344	2.1132	4.0907	3.2913	3.8931	4.0836	6.1277	5.9044	5.3860		1.7392	1.1019	2.4581	3.0801	2.5296	2.1536
H11	2.4344	2.1132	4.0907	3.2913	3.8931	4.0836	6.1277	5.9044	5.3860	1.7392		1.1019	2.4581	2.5296	3.0801	2.1536
C12	2.1645	1.5090	3.5354	2.6233	3.1196	3.3315	5.3944	5.2325	4.6643	1.1019	1.1019		2.1632	2.1885	2.1885	1.5312
H13	4.3257	3.5397	5.3418	4.2820	3.5646	4.3255	5.9785	6.4462	5.5967	2.4581	2.4581	2.1632		1.7670	1.7670	1.0960
H14	3.9319	2.9509	4.3068	3.2466	2.2244	3.0008	4.5387	5.0684	4.1894	3.0801	2.5296	2.1885	1.7670		1.7755	1.0952
H15	3.9319	2.9509	4.3068	3.2466	2.2244	3.0008	4.5387	5.0684	4.1894	2.5296	3.0801	2.1885	1.7670	1.7755		1.0952
C16	3.5573	2.6345	4.2954	3.2198	2.5487	3.2409	4.9815	5.3567	4.5313	2.1536	2.1536	1.5312	1.0960	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.041	H1	C2	C12	111.665
C2	C4	H3	115.868	C2	C4	C6	130.595
C2	C12	H10	107.032	C2	C12	H11	107.032
C2	C12	C16	120.120	H3	C4	C6	113.537
C4	C2	C12	133.294	C4	C6	H5	118.640
C4	C6	C9	122.795	H5	C6	C9	118.565
C6	C9	H7	121.803	C6	C9	H8	121.604
H7	C9	H8	116.594	H10	C12	H11	104.223
H10	C12	C16	108.658	H11	C12	C16	108.658
C12	C16	H13	109.741	C12	C16	H14	111.807
C12	C16	H15	111.807	H13	C16	H14	107.495
H13	C16	H15	107.495	H14	C16	H15	108.309

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.122
2	C	-0.119
3	H	0.117
4	C	-0.130
5	H	0.128
6	C	-0.051
7	H	0.140
8	H	0.138
9	C	-0.359
10	H	0.150
11	H	0.150
12	C	-0.288
13	H	0.144
14	H	0.155
15	H	0.155
16	C	-0.452

	x	y	z	Total
	-0.527	-0.453	0.000	0.695
CHELPG
AIM
ESP

	x	y	z
x	14.852	2.662	0.000
y	2.662	10.088	0.000
z	0.000	0.000	5.183

<r²>	220.192
(<r²>)^1/2	14.839

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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