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	hartrees
Energy at 0K	-233.249941
Energy at 298.15K	-233.259651
Nuclear repulsion energy	217.972507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3116	13.78
2	A	3172	3043	32.18
3	A	3166	3038	12.14
4	A	3152	3024	5.21
5	A	3152	3024	25.13
6	A	3137	3010	0.48
7	A	3092	2966	16.14
8	A	3078	2953	11.72
9	A	3044	2921	18.79
10	A	3032	2909	20.34
11	A	1740	1670	0.75
12	A	1720	1651	9.91
13	A	1552	1489	14.26
14	A	1546	1483	9.07
15	A	1524	1462	10.20
16	A	1486	1426	2.96
17	A	1463	1403	8.22
18	A	1455	1395	5.82
19	A	1369	1313	1.61
20	A	1348	1293	2.15
21	A	1330	1276	0.99
22	A	1273	1221	2.72
23	A	1149	1103	1.31
24	A	1124	1079	10.20
25	A	1099	1055	0.07
26	A	1050	1007	15.36
27	A	1034	992	0.27
28	A	1018	977	2.35
29	A	983	943	42.02
30	A	960	921	12.10
31	A	922	884	6.82
32	A	884	849	5.04
33	A	744	713	38.73
34	A	622	597	11.85
35	A	575	551	3.71
36	A	537	515	18.59
37	A	402	386	0.25
38	A	303	290	0.05
39	A	214	205	0.06
40	A	138	132	0.26
41	A	119	114	0.29
42	A	44	42	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.242	-0.289	-0.745
H2	-3.224	0.201	-0.697
H3	-1.657	0.190	-1.535
H4	-2.415	-1.334	-1.037
C5	-1.554	-0.227	0.593
H6	-2.102	-0.693	1.412
C7	-0.370	0.329	0.868
H8	0.001	0.279	1.892
C9	0.555	1.024	-0.098
H10	0.054	1.214	-1.057
H11	0.823	2.011	0.311
C12	1.838	0.254	-0.360
H13	2.621	0.818	-0.868
C14	2.045	-1.018	-0.030
H15	2.984	-1.518	-0.252
H16	1.277	-1.604	0.467

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0989	1.0935	1.0989	1.5060	2.1992	2.5472	3.5079	3.1565	2.7618	3.9751	4.1337	4.9888	4.4067	5.3903	3.9466
H2	1.0989		1.7771	1.7683	2.1533	2.5504	3.2574	4.1361	3.9136	3.4499	4.5469	5.0735	5.8803	5.4493	6.4565	4.9866
H3	1.0935	1.7771		1.7739	2.1714	3.1089	2.7300	3.8082	2.7667	2.0508	3.5887	3.6882	4.3756	4.1755	5.1090	3.9796
H4	1.0989	1.7683	1.7739		2.1508	2.5511	3.2526	4.1254	3.9068	3.5486	4.8473	4.5903	5.4794	4.5834	5.4585	3.9956
C5	1.5060	2.1533	2.1714	2.1508		1.0903	1.3364	2.0880	2.5471	2.7174	3.2768	3.5558	4.5447	3.7370	4.7924	3.1497
H6	2.1992	2.5504	3.1089	2.5511	1.0903		2.0835	2.3661	3.5053	3.7925	4.1329	4.4230	5.4580	4.4029	5.4144	3.6245
C7	2.5472	3.2574	2.7300	3.2526	1.3364	2.0835		1.0898	1.5071	2.1609	2.1360	2.5278	3.4928	2.9078	3.9892	2.5704
H8	3.5079	4.1361	3.8082	4.1254	2.0880	2.3661	1.0898		2.1953	3.0938	2.4844	2.9061	3.8430	3.0910	4.0891	2.6832
C9	3.1565	3.9136	2.7667	3.9068	2.5471	3.5053	1.5071	2.1953		1.0987	1.1018	1.5188	2.2147	2.5288	3.5188	2.7826
H10	2.7618	3.4499	2.0508	3.5486	2.7174	3.7925	2.1609	3.0938	1.0987		1.7603	2.1425	2.6048	3.1630	4.0861	3.4293
H11	3.9751	4.5469	3.5887	4.8473	3.2768	4.1329	2.1360	2.4844	1.1018	1.7603		2.1367	2.4589	3.2840	4.1757	3.6460
C12	4.1337	5.0735	3.6882	4.5903	3.5558	4.4230	2.5278	2.9061	1.5188	2.1425	2.1367		1.0900	1.3311	2.1131	2.1101
H13	4.9888	5.8803	4.3756	5.4794	4.5447	5.4580	3.4928	3.8430	2.2147	2.6048	2.4589	1.0900		2.0986	2.4422	3.0745
C14	4.4067	5.4493	4.1755	4.5834	3.7370	4.4029	2.9078	3.0910	2.5288	3.1630	3.2840	1.3311	2.0986		1.0862	1.0866
H15	5.3903	6.4565	5.1090	5.4585	4.7924	5.4144	3.9892	4.0891	3.5188	4.0861	4.1757	2.1131	2.4422	1.0862		1.8546
H16	3.9466	4.9866	3.9796	3.9956	3.1497	3.6245	2.5704	2.6832	2.7826	3.4293	3.6460	2.1101	3.0745	1.0866	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.836	C1	C5	C7	127.208
H2	C1	H3	108.304	H2	C1	H4	107.141
H2	C1	C5	110.533	H3	C1	H4	108.025
H3	C1	C5	112.325	H4	C1	C5	110.334
C5	C7	H8	118.413	C5	C7	C9	127.116
H6	C5	C7	117.956	C7	C9	H10	111.077
C7	C9	H11	108.923	C7	C9	C12	113.312
H8	C7	C9	114.465	C9	C12	H13	115.199
C9	C12	C14	124.955	H10	C9	H11	106.249
H10	C9	C12	108.815	H11	C9	C12	108.184
C12	C14	H15	121.568	C12	C14	H16	121.232
H13	C12	C14	119.844	H15	C14	H16	117.198

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

using model chemistry: B3PW91/3-21G*

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	-0.674
2	H	0.223
3	H	0.222
4	H	0.226
5	C	-0.193
6	H	0.206
7	C	-0.176
8	H	0.212
9	C	-0.540
10	H	0.236
11	H	0.233
12	C	-0.178
13	H	0.207
14	C	-0.422
15	H	0.203
16	H	0.214

	x	y	z	Total
	-0.341	0.193	-0.208	0.444
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	207.893
(<r²>)^1/2	14.419

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

using model chemistry: B3PW91/3-21G*

States and conformations

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