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	hartrees
Energy at 0K	-234.553625
Energy at 298.15K	-234.563533
Nuclear repulsion energy	216.679913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3111	19.11
2	A'	3250	3082	3.46
3	A'	3189	3024	10.36
4	A'	3180	3016	34.60
5	A'	3157	2993	3.03
6	A'	3154	2990	39.05
7	A'	3080	2921	19.59
8	A'	3035	2878	30.79
9	A'	1760	1669	11.86
10	A'	1697	1609	1.66
11	A'	1547	1467	7.97
12	A'	1502	1425	1.99
13	A'	1499	1421	17.17
14	A'	1448	1373	4.14
15	A'	1425	1351	0.35
16	A'	1415	1341	8.26
17	A'	1340	1271	0.36
18	A'	1326	1258	9.52
19	A'	1197	1136	0.74
20	A'	1095	1039	5.33
21	A'	1067	1012	2.55
22	A'	951	902	3.15
23	A'	829	786	5.06
24	A'	725	688	1.92
25	A'	426	404	0.46
26	A'	282	267	2.53
27	A'	192	182	0.38
28	A"	3164	3001	26.30
29	A"	3059	2901	18.82
30	A"	1538	1459	7.11
31	A"	1323	1254	0.19
32	A"	1118	1060	3.57
33	A"	1057	1003	10.59
34	A"	1006	954	2.01
35	A"	934	886	48.86
36	A"	845	801	2.20
37	A"	773	733	2.22
38	A"	635	602	26.70
39	A"	395	375	0.00
40	A"	310	294	0.01
41	A"	121	114	0.20
42	A"	82	77	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	-2.052	1.262	0.000
C2	-1.223	0.554	0.000
H3	0.026	2.202	0.000
C4	0.000	1.112	0.000
H5	1.391	-0.583	0.000
C6	1.319	0.498	0.000
H7	3.426	0.741	0.000
H8	2.434	2.301	0.000
C9	2.450	1.214	0.000
H10	-2.370	-0.983	0.868
H11	-2.370	-0.983	-0.868
C12	-1.704	-0.868	0.000
H13	-1.227	-2.970	0.000
H14	-0.059	-1.990	-0.887
H15	-0.059	-1.990	0.887
C16	-0.698	-2.012	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0899	2.2803	2.0574	3.9060	3.4564	5.5023	4.6051	4.5021	2.4275	2.4275	2.1585	4.3118	3.9161	3.9161	3.5429
C2	1.0899		2.0672	1.3443	2.8505	2.5427	4.6525	4.0533	3.7319	2.1049	2.1049	1.5015	3.5243	2.9353	2.9353	2.6195
H3	2.2803	2.0672		1.0898	3.1013	2.1388	3.7003	2.4106	2.6174	4.0783	4.0783	3.5235	5.3211	4.2854	4.2854	4.2754
C4	2.0574	1.3443	1.0898		2.1927	1.4549	3.4456	2.7093	2.4521	3.2799	3.2799	2.6124	4.2624	3.2271	3.2271	3.2012
H5	3.9060	2.8505	3.1013	2.1927		1.0837	2.4279	3.0676	2.0867	3.8801	3.8801	3.1075	3.5422	2.2061	2.2061	2.5307
C6	3.4564	2.5427	2.1388	1.4549	1.0837		2.1206	2.1204	1.3388	4.0687	4.0687	3.3172	4.3021	2.9793	2.9793	3.2201
H7	5.5023	4.6525	3.7003	3.4456	2.4279	2.1206		1.8486	1.0846	6.1084	6.1084	5.3759	5.9511	4.5152	4.5152	4.9583
H8	4.6051	4.0533	2.4106	2.7093	3.0676	2.1204	1.8486		1.0869	5.8838	5.8838	5.2125	6.4180	5.0418	5.0418	5.3308
C9	4.5021	3.7319	2.6174	2.4521	2.0867	1.3388	1.0846	1.0869		5.3678	5.3678	4.6466	5.5704	4.1654	4.1654	4.5080
H10	2.4275	2.1049	4.0783	3.2799	3.8801	4.0687	6.1084	5.8838	5.3678		1.7355	1.1000	2.4514	3.0717	2.5213	2.1466
H11	2.4275	2.1049	4.0783	3.2799	3.8801	4.0687	6.1084	5.8838	5.3678	1.7355		1.1000	2.4514	2.5213	3.0717	2.1466
C12	2.1585	1.5015	3.5235	2.6124	3.1075	3.3172	5.3759	5.2125	4.6466	1.1000	1.1000		2.1552	2.1797	2.1797	1.5230
H13	4.3118	3.5243	5.3211	4.2624	3.5422	4.3021	5.9511	6.4180	5.5704	2.4514	2.4514	2.1552		1.7637	1.7637	1.0941
H14	3.9161	2.9353	4.2854	3.2271	2.2061	2.9793	4.5152	5.0418	4.1654	3.0717	2.5213	2.1797	1.7637		1.7738	1.0935
H15	3.9161	2.9353	4.2854	3.2271	2.2061	2.9793	4.5152	5.0418	4.1654	2.5213	3.0717	2.1797	1.7637	1.7738		1.0935
C16	3.5429	2.6195	4.2754	3.2012	2.5307	3.2201	4.9583	5.3308	4.5080	2.1466	2.1466	1.5230	1.0941	1.0935	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.990	H1	C2	C12	111.825
C2	C4	H3	115.870	C2	C4	C6	130.520
C2	C12	H10	107.006	C2	C12	H11	107.006
C2	C12	C16	120.009	H3	C4	C6	113.610
C4	C2	C12	133.186	C4	C6	H5	118.755
C4	C6	C9	122.677	H5	C6	C9	118.568
C6	C9	H7	121.748	C6	C9	H8	121.536
H7	C9	H8	116.716	H10	C12	H11	104.161
H10	C12	C16	108.770	H11	C12	C16	108.770
C12	C16	H13	109.790	C12	C16	H14	111.777
C12	C16	H15	111.777	H13	C16	H14	107.457
H13	C16	H15	107.457	H14	C16	H15	108.394

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

using model chemistry: mPW1PW91/6-31G*

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	0.157
2	C	-0.151
3	H	0.154
4	C	-0.167
5	H	0.163
6	C	-0.089
7	H	0.170
8	H	0.167
9	C	-0.413
10	H	0.181
11	H	0.181
12	C	-0.356
13	H	0.174
14	H	0.182
15	H	0.182
16	C	-0.533

	x	y	z	Total
	-0.540	-0.452	0.000	0.705
CHELPG
AIM
ESP

<r²>	218.320
(<r²>)^1/2	14.776

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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