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	hartrees
Energy at 0K	-233.007351
Energy at 298.15K	-233.017359
Nuclear repulsion energy	217.456407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3397	3072	21.97
2	A	3321	3003	24.52
3	A	3319	3001	28.42
4	A	3300	2983	31.48
5	A	3294	2979	17.94
6	A	3278	2964	14.39
7	A	3223	2915	16.64
8	A	3221	2913	30.29
9	A	3177	2873	36.01
10	A	3164	2861	35.34
11	A	1882	1701	3.57
12	A	1848	1671	21.16
13	A	1618	1463	8.84
14	A	1606	1453	7.36
15	A	1605	1451	2.68
16	A	1574	1423	4.33
17	A	1566	1416	4.26
18	A	1533	1386	2.47
19	A	1470	1329	10.11
20	A	1437	1299	1.20
21	A	1399	1265	0.66
22	A	1337	1209	1.97
23	A	1224	1107	3.42
24	A	1181	1068	9.68
25	A	1172	1060	5.87
26	A	1134	1025	11.65
27	A	1122	1014	1.41
28	A	1082	978	11.40
29	A	1073	970	53.02
30	A	1030	931	3.84
31	A	978	884	5.06
32	A	941	851	8.05
33	A	794	718	34.86
34	A	650	587	9.51
35	A	609	551	1.00
36	A	567	513	12.26
37	A	433	392	0.49
38	A	307	277	0.02
39	A	226	204	0.20
40	A	139	125	0.09
41	A	127	115	0.33
42	A	45	41	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	-0.068	-0.769
H2	-3.260	0.441	-0.544
H3	-1.757	0.556	-1.446
H4	-2.580	-0.984	-1.295
C5	-1.584	-0.389	0.500
H6	-2.109	-1.051	1.173
C7	-0.387	0.031	0.884
H8	-0.020	-0.324	1.834
C9	0.541	0.972	0.162
H10	0.059	1.415	-0.704
H11	0.769	1.804	0.826
C12	1.854	0.366	-0.280
H13	2.578	1.080	-0.641
C14	2.181	-0.915	-0.273
H15	3.147	-1.240	-0.618
H16	1.503	-1.678	0.068

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0872	1.0820	1.0868	1.5043	2.1867	2.5488	3.4869	3.1881	2.8091	3.9532	4.2301	5.0382	4.6118	5.5983	4.2371
H2	1.0872		1.7559	1.7477	2.1419	2.5489	3.2339	4.0918	3.9024	3.4631	4.4691	5.1211	5.8741	5.6135	6.6237	5.2490
H3	1.0820	1.7559		1.7528	2.1703	3.0922	2.7529	3.8148	2.8355	2.1421	3.6200	3.7995	4.4408	4.3644	5.2878	4.2328
H4	1.0868	1.7477	1.7528		2.1378	2.5133	3.2538	4.0972	3.9611	3.6156	4.8472	4.7449	5.5947	4.8699	5.7727	4.3608
C5	1.5043	2.1419	2.1703	2.1378		1.0796	1.3251	2.0571	2.5460	2.7211	3.2334	3.6053	4.5594	3.8791	4.9351	3.3735
H6	2.1867	2.5489	3.0922	2.5133	1.0796		2.0538	2.3091	3.4834	3.7818	4.0688	4.4521	5.4592	4.5287	5.5556	3.8291
C7	2.5488	3.2339	2.7529	3.2538	1.3251	2.0538		1.0793	1.5057	2.1526	2.1177	2.5475	3.4961	2.9714	4.0449	2.6763
H8	3.4869	4.0918	3.8148	4.0972	2.0571	2.3091	1.0793		2.1883	3.0773	2.4832	2.9077	3.8534	3.1034	4.1081	2.6968
C9	3.1881	3.9024	2.8355	3.9611	2.5460	3.4834	1.5057	2.1883		1.0853	1.0896	1.5118	2.1927	2.5372	3.5052	2.8206
H10	2.8091	3.4631	2.1421	3.6156	2.7211	3.7818	2.1526	3.0773	1.0853		1.7312	2.1212	2.5418	3.1802	4.0723	3.4995
H11	3.9532	4.4691	3.6200	4.8472	3.2334	4.0688	2.1177	2.4832	1.0896	1.7312		2.1143	2.4398	3.2554	4.1236	3.6390
C12	4.2301	5.1211	3.7995	4.7449	3.6053	4.4521	2.5475	2.9077	1.5118	2.1212	2.1143		1.0798	1.3222	2.0887	2.1028
H13	5.0382	5.8741	4.4408	5.5947	4.5594	5.4592	3.4961	3.8534	2.1927	2.5418	2.4398	1.0798		2.0679	2.3884	3.0443
C14	4.6118	5.6135	4.3644	4.8699	3.8791	4.5287	2.9714	3.1034	2.5372	3.1802	3.2554	1.3222	2.0679		1.0759	1.0757
H15	5.5983	6.6237	5.2878	5.7727	4.9351	5.5556	4.0449	4.1081	3.5052	4.0723	4.1236	2.0887	2.3884	1.0759		1.8341
H16	4.2371	5.2490	4.2328	4.3608	3.3735	3.8291	2.6763	2.6968	2.8206	3.4995	3.6390	2.1028	3.0443	1.0757	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.617	C1	C5	C7	128.430
H2	C1	H3	108.088	H2	C1	H4	107.013
H2	C1	C5	110.453	H3	C1	H4	107.833
H3	C1	C5	113.086	H4	C1	C5	110.144
C5	C7	H8	117.284	C5	C7	C9	128.044
H6	C5	C7	116.953	C7	C9	H10	111.330
C7	C9	H11	108.296	C7	C9	C12	115.180
H8	C7	C9	114.668	C9	C12	H13	114.546
C9	C12	C14	126.962	H10	C9	H11	105.499
H10	C9	C12	108.409	H11	C9	C12	107.626
C12	C14	H15	120.810	C12	C14	H16	122.226
H13	C12	C14	118.490	H15	C14	H16	116.964

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

using model chemistry: HF/6-31+G**

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	CHELPG	ESP
1	C	-0.498	0.058	-0.125
2	H	0.137	-0.003	0.045
3	H	0.126	0.014	0.073
4	H	0.138	0.004	0.055
5	C	-0.112	-0.109	-0.048
6	H	0.141	0.096	0.102
7	C	-0.072	-0.387	-0.485
8	H	0.143	0.126	0.176
9	C	-0.246	0.590	0.446
10	H	0.127	-0.090	-0.040
11	H	0.144	-0.110	-0.043
12	C	-0.166	-0.212	-0.168
13	H	0.143	0.097	0.102
14	C	-0.287	-0.377	-0.477
15	H	0.140	0.155	0.189
16	H	0.144	0.148	0.198

	x	y	z	Total
	-0.354	0.333	-0.197	0.524
CHELPG
AIM
ESP	-0.351	0.340	-0.201	0.528

	x	y	z
x	12.274	0.125	0.516
y	0.125	10.125	0.072
z	0.516	0.072	8.341

<r²>	215.257
(<r²>)^1/2	14.672

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

using model chemistry: HF/6-31+G**

States and conformations

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