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	hartrees
Energy at 0K	-38.714397
Energy at 298.15K	-38.724344
Nuclear repulsion energy	118.669753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3393	3066	32.04
2	A	3319	2999	54.16
3	A	3313	2993	27.11
4	A	3295	2977	41.82
5	A	3294	2975	25.28
6	A	3282	2965	11.41
7	A	3233	2921	26.88
8	A	3230	2918	45.44
9	A	3182	2874	37.67
10	A	3178	2871	58.14
11	A	1857	1678	2.94
12	A	1824	1648	17.41
13	A	1629	1472	6.33
14	A	1618	1461	7.42
15	A	1617	1461	2.17
16	A	1570	1418	2.18
17	A	1561	1410	2.26
18	A	1531	1383	3.48
19	A	1466	1325	14.06
20	A	1424	1286	1.54
21	A	1389	1255	0.66
22	A	1332	1203	1.69
23	A	1216	1099	3.56
24	A	1170	1057	12.42
25	A	1166	1053	4.03
26	A	1126	1018	15.47
27	A	1115	1007	1.38
28	A	1073	970	1.72
29	A	1056	954	53.44
30	A	1023	924	3.33
31	A	969	875	4.61
32	A	930	840	8.12
33	A	788	712	32.89
34	A	644	582	7.97
35	A	598	541	0.74
36	A	560	506	11.39
37	A	426	385	0.45
38	A	303	274	0.01
39	A	222	201	0.23
40	A	136	123	0.07
41	A	124	112	0.26
42	A	45	41	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	-0.102	-0.752
H2	-3.236	0.422	-0.560
H3	-1.724	0.485	-1.457
H4	-2.556	-1.045	-1.232
C5	-1.565	-0.361	0.545
H6	-2.094	-0.991	1.247
C7	-0.367	0.084	0.917
H8	-0.003	-0.225	1.887
C9	0.569	0.994	0.149
H10	0.081	1.416	-0.725
H11	0.820	1.843	0.785
C12	1.872	0.345	-0.294
H13	2.611	1.035	-0.680
C14	2.168	-0.948	-0.258
H15	3.125	-1.305	-0.605
H16	1.475	-1.687	0.109

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0885	1.0834	1.0881	1.5143	2.1976	2.5615	3.5016	3.2018	2.8249	3.9863	4.2222	5.0426	4.5759	5.5601	4.1855
H2	1.0885		1.7590	1.7508	2.1513	2.5625	3.2442	4.1056	3.9125	3.4665	4.5036	5.1155	5.8802	5.5835	6.5914	5.2051
H3	1.0834	1.7590		1.7556	2.1791	3.1022	2.7635	3.8269	2.8454	2.1590	3.6530	3.7822	4.4385	4.3176	5.2386	4.1721
H4	1.0881	1.7508	1.7556		2.1468	2.5217	3.2682	4.1128	3.9784	3.6422	4.8791	4.7348	5.5969	4.8246	5.7214	4.2967
C5	1.5143	2.1513	2.1791	2.1468		1.0814	1.3300	2.0630	2.5580	2.7343	3.2559	3.6070	4.5695	3.8632	4.9198	3.3453
H6	2.1976	2.5625	3.1022	2.5217	1.0814		2.0602	2.3167	3.4978	3.7959	4.0911	4.4590	5.4722	4.5199	5.5459	3.8099
C7	2.5615	3.2442	2.7635	3.2682	1.3300	2.0602		1.0809	1.5148	2.1612	2.1267	2.5588	3.5103	2.9791	4.0545	2.6805
H8	3.5016	4.1056	3.8269	4.1128	2.0630	2.3167	1.0809		2.1983	3.0853	2.4835	2.9317	3.8736	3.1369	4.1424	2.7363
C9	3.2018	3.9125	2.8454	3.9784	2.5580	3.4978	1.5148	2.1983		1.0862	1.0903	1.5211	2.2039	2.5484	3.5191	2.8305
H10	2.8249	3.4665	2.1590	3.6422	2.7343	3.7959	2.1612	3.0853	1.0862		1.7343	2.1310	2.5592	3.1883	4.0848	3.5031
H11	3.9863	4.5036	3.6530	4.8791	3.2559	4.0911	2.1267	2.4835	1.0903	1.7343		2.1240	2.4503	3.2702	4.1413	3.6536
C12	4.2222	5.1155	3.7822	4.7348	3.6070	4.4590	2.5588	2.9317	1.5211	2.1310	2.1240		1.0817	1.3273	2.0952	2.1096
H13	5.0426	5.8802	4.4385	5.5969	4.5695	5.4722	3.5103	3.8736	2.2039	2.5592	2.4503	1.0817		2.0745	2.3962	3.0527
C14	4.5759	5.5835	4.3176	4.8246	3.8632	4.5199	2.9791	3.1369	2.5484	3.1883	3.2702	1.3273	2.0745		1.0782	1.0778
H15	5.5601	6.5914	5.2386	5.7214	4.9198	5.5459	4.0545	4.1424	3.5191	4.0848	4.1413	2.0952	2.3962	1.0782		1.8376
H16	4.1855	5.2051	4.1721	4.2967	3.3453	3.8099	2.6805	2.7363	2.8305	3.5031	3.6536	2.1096	3.0527	1.0778	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.663	C1	C5	C7	128.343
H2	C1	H3	108.167	H2	C1	H4	107.097
H2	C1	C5	110.412	H3	C1	H4	107.889
H3	C1	C5	112.985	H4	C1	C5	110.079
C5	C7	H8	117.298	C5	C7	C9	127.980
H6	C5	C7	116.994	C7	C9	H10	111.318
C7	C9	H11	108.342	C7	C9	C12	114.882
H8	C7	C9	114.720	C9	C12	H13	114.665
C9	C12	C14	126.797	H10	C9	H11	105.654
H10	C9	C12	108.477	H11	C9	C12	107.709
C12	C14	H15	120.802	C12	C14	H16	122.265
H13	C12	C14	118.536	H15	C14	H16	116.933

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

using model chemistry: HF/CEP-121G*

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	-0.538
2	H	0.166
3	H	0.171
4	H	0.165
5	C	-0.153
6	H	0.187
7	C	-0.189
8	H	0.204
9	C	-0.328
10	H	0.174
11	H	0.165
12	C	-0.106
13	H	0.188
14	C	-0.472
15	H	0.175
16	H	0.192

	x	y	z	Total
	-0.315	0.284	-0.187	0.463
CHELPG
AIM
ESP

	x	y	z
x	11.917	0.274	0.372
y	0.274	9.913	-0.092
z	0.372	-0.092	7.688

<r²>	174.129
(<r²>)^1/2	13.196

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

using model chemistry: HF/CEP-121G*

States and conformations

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