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	hartrees
Energy at 0K	-39.802863
Energy at 298.15K	-39.812385
Nuclear repulsion energy	116.907595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3139	49.51
2	A	3162	3062	76.22
3	A	3154	3055	29.44
4	A	3136	3037	40.71
5	A	3130	3031	30.57
6	A	3115	3016	2.85
7	A	3082	2985	52.30
8	A	3067	2970	32.52
9	A	3024	2928	44.08
10	A	3012	2917	50.18
11	A	1722	1668	2.88
12	A	1691	1638	14.63
13	A	1507	1459	15.41
14	A	1498	1451	12.70
15	A	1491	1444	6.02
16	A	1445	1399	5.44
17	A	1437	1391	7.47
18	A	1417	1373	3.61
19	A	1339	1296	2.47
20	A	1324	1282	1.45
21	A	1292	1251	0.70
22	A	1223	1185	3.04
23	A	1134	1098	2.06
24	A	1097	1062	12.81
25	A	1069	1035	0.78
26	A	1036	1003	24.88
27	A	1031	999	0.35
28	A	1008	976	3.81
29	A	969	938	50.68
30	A	953	923	27.98
31	A	920	890	7.43
32	A	879	851	8.20
33	A	738	714	52.74
34	A	607	588	15.72
35	A	560	543	3.12
36	A	515	499	15.93
37	A	383	371	0.33
38	A	282	273	0.16
39	A	204	198	0.23
40	A	122	118	0.60
41	A	113	109	0.05
42	A	37	35	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-2.348	-0.042	-0.739
H2	-3.301	0.466	-0.494
H3	-1.769	0.622	-1.400
H4	-2.607	-0.951	-1.313
C5	-1.591	-0.413	0.537
H6	-2.118	-1.105	1.209
C7	-0.347	0.016	0.920
H8	0.058	-0.361	1.868
C9	0.565	0.987	0.172
H10	0.064	1.393	-0.725
H11	0.767	1.862	0.824
C12	1.920	0.390	-0.240
H13	2.704	1.118	-0.486
C14	2.196	-0.947	-0.334
H15	3.185	-1.300	-0.648
H16	1.444	-1.707	-0.100

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1072	1.1011	1.1069	1.5288	2.2306	2.5997	3.5614	3.2205	2.8067	3.9712	4.3186	5.1895	4.6508	5.6748	4.1902
H2	1.1072		1.7862	1.7778	2.1816	2.6016	3.3060	4.1889	3.9574	3.4985	4.4989	5.2279	6.0406	5.6780	6.7238	5.2336
H3	1.1011	1.7862		1.7849	2.2032	3.1477	2.7879	3.8707	2.8375	2.1003	3.5940	3.8744	4.5927	4.3956	5.3670	4.1759
H4	1.1069	1.7778	1.7849		2.1783	2.5739	3.3218	4.1919	4.0034	3.6027	4.8859	4.8424	5.7600	4.9020	5.8408	4.2961
C5	1.5288	2.1816	2.2032	2.1783		1.0985	1.3710	2.1200	2.5969	2.7563	3.2898	3.6847	4.6735	3.9227	5.0001	3.3602
H6	2.2306	2.6016	3.1477	2.5739	1.0985		2.1153	2.3917	3.5563	3.8394	4.1561	4.5424	5.5733	4.5841	5.6216	3.8419
C7	2.5997	3.3060	2.7879	3.3218	1.3710	2.1153		1.0973	1.5280	2.1848	2.1583	2.5739	3.5358	2.9950	4.0824	2.6864
H8	3.5614	4.1889	3.8707	4.1919	2.1200	2.3917	1.0973		2.2251	3.1308	2.5564	2.9106	3.8379	3.1248	4.1214	2.7573
C9	3.2205	3.9574	2.8375	4.0034	2.5969	3.5563	1.5280	2.2251		1.1047	1.1096	1.5374	2.2421	2.5807	3.5733	2.8468
H10	2.8067	3.4985	2.1003	3.6027	2.7563	3.8394	2.1848	3.1308	1.1047		1.7650	2.1648	2.6649	3.1895	4.1224	3.4498
H11	3.9712	4.4989	3.5940	4.8859	3.2898	4.1561	2.1583	2.5564	1.1096	1.7650		2.1513	2.4539	3.3579	4.2436	3.7478
C12	4.3186	5.2279	3.8744	4.8424	3.6847	4.5424	2.5739	2.9106	1.5374	2.1648	2.1513		1.0981	1.3683	2.1496	2.1541
H13	5.1895	6.0406	4.5927	5.7600	4.6735	5.5733	3.5358	3.8379	2.2421	2.6649	2.4539	1.0981		2.1319	2.4701	3.1167
C14	4.6508	5.6780	4.3956	4.9020	3.9227	4.5841	2.9950	3.1248	2.5807	3.1895	3.3579	1.3683	2.1319		1.0956	1.0942
H15	5.6748	6.7238	5.3670	5.8408	5.0001	5.6216	4.0824	4.1214	3.5733	4.1224	4.2436	2.1496	2.4701	1.0956		1.8699
H16	4.1902	5.2336	4.1759	4.2961	3.3602	3.8419	2.6864	2.7573	2.8468	3.4498	3.7478	2.1541	3.1167	1.0942	1.8699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.233	C1	C5	C7	127.326
H2	C1	H3	107.966	H2	C1	H4	106.825
H2	C1	C5	110.699	H3	C1	H4	107.870
H3	C1	C5	112.794	H4	C1	C5	110.454
C5	C7	H8	117.960	C5	C7	C9	127.136
H6	C5	C7	117.441	C7	C9	H10	111.158
C7	C9	H11	108.794	C7	C9	C12	114.209
H8	C7	C9	114.904	C9	C12	H13	115.583
C9	C12	C14	125.187	H10	C9	H11	105.708
H10	C9	C12	108.939	H11	C9	C12	107.629
C12	C14	H15	121.082	C12	C14	H16	121.636
H13	C12	C14	119.223	H15	C14	H16	117.281

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

using model chemistry: B3LYP/CEP-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	C	-0.428
2	H	0.140
3	H	0.161
4	H	0.142
5	C	-0.315
6	H	0.222
7	C	-0.160
8	H	0.234
9	C	-0.206
10	H	0.160
11	H	0.100
12	C	-0.190
13	H	0.250
14	C	-0.504
15	H	0.175
16	H	0.218

	x	y	z	Total
	-0.356	0.358	-0.177	0.535
CHELPG
AIM
ESP

	x	y	z
x	11.727	0.238	0.449
y	0.238	9.323	0.024
z	0.449	0.024	7.070

<r²>	178.003
(<r²>)^1/2	13.342

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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