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	hartrees
Energy at 0K	-233.834803
Energy at 298.15K	-233.844406
HF Energy	-233.023222
Nuclear repulsion energy	220.836486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3120	11.03
2	A	3198	3039	38.33
3	A	3189	3031	12.76
4	A	3185	3026	10.17
5	A	3171	3013	21.42
6	A	3169	3012	0.30
7	A	3141	2985	15.45
8	A	3108	2954	14.65
9	A	3072	2920	19.82
10	A	3069	2916	23.52
11	A	1718	1633	1.87
12	A	1698	1614	8.16
13	A	1542	1465	10.25
14	A	1523	1448	3.39
15	A	1517	1442	15.87
16	A	1462	1390	6.27
17	A	1453	1381	5.86
18	A	1426	1355	3.81
19	A	1369	1301	1.26
20	A	1331	1265	2.11
21	A	1300	1235	0.88
22	A	1254	1191	1.33
23	A	1140	1083	1.30
24	A	1105	1051	7.22
25	A	1075	1021	1.47
26	A	1028	976	24.07
27	A	1017	966	1.78
28	A	986	937	1.26
29	A	965	917	0.27
30	A	937	891	4.15
31	A	900	855	37.25
32	A	882	838	1.87
33	A	738	701	35.49
34	A	627	596	8.39
35	A	553	525	13.89
36	A	533	507	6.70
37	A	394	375	0.44
38	A	300	285	0.04
39	A	213	203	0.24
40	A	125	118	0.02
41	A	103	98	0.20
42	A	43	41	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	-0.079	-0.761
H2	-3.254	0.421	-0.547
H3	-1.733	0.559	-1.438
H4	-2.544	-1.003	-1.295
C5	-1.569	-0.384	0.512
H6	-2.092	-1.049	1.201
C7	-0.359	0.062	0.889
H8	0.031	-0.279	1.849
C9	0.545	0.993	0.135
H10	0.048	1.402	-0.752
H11	0.770	1.861	0.770
C12	1.849	0.362	-0.287
H13	2.609	1.055	-0.650
C14	2.119	-0.949	-0.260
H15	3.081	-1.330	-0.586
H16	1.388	-1.675	0.081

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0948	1.0905	1.0945	1.5012	2.1984	2.5542	3.5072	3.1719	2.7786	3.9432	4.2026	5.0427	4.5351	5.5306	4.1086
H2	1.0948		1.7678	1.7578	2.1468	2.5618	3.2515	4.1255	3.9015	3.4507	4.4720	5.1100	5.8982	5.5523	6.5725	5.1312
H3	1.0905	1.7678		1.7659	2.1720	3.1099	2.7475	3.8228	2.8015	2.0864	3.5823	3.7675	4.4407	4.3010	5.2410	4.1271
H4	1.0945	1.7578	1.7659		2.1445	2.5362	3.2681	4.1277	3.9457	3.5777	4.8424	4.7098	5.5864	4.7771	5.6790	4.2194
C5	1.5012	2.1468	2.1720	2.1445		1.0902	1.3438	2.0875	2.5507	2.7210	3.2522	3.5888	4.5693	3.8103	4.8708	3.2548
H6	2.1984	2.5618	3.1099	2.5362	1.0902		2.0818	2.3494	3.5006	3.7944	4.1035	4.4424	5.4726	4.4584	5.4800	3.7085
C7	2.5542	3.2515	2.7475	3.2681	1.3438	2.0818		1.0904	1.5006	2.1575	2.1268	2.5198	3.4879	2.9130	3.9939	2.5926
H8	3.5072	4.1255	3.8228	4.1277	2.0875	2.3494	1.0904		2.1952	3.0968	2.5075	2.8772	3.8303	3.0428	4.0422	2.6297
C9	3.1719	3.9015	2.8015	3.9457	2.5507	3.5006	1.5006	2.1952		1.0957	1.0992	1.5090	2.2096	2.5308	3.5143	2.7981
H10	2.7786	3.4507	2.0864	3.5777	2.7210	3.7944	2.1575	3.0968	1.0957		1.7460	2.1313	2.5867	3.1716	4.0859	3.4578
H11	3.9432	4.4720	3.5823	4.8424	3.2522	4.1035	2.1268	2.5075	1.0992	1.7460		2.1282	2.4601	3.2831	4.1676	3.6550
C12	4.2026	5.1100	3.7675	4.7098	3.5888	4.4424	2.5198	2.8772	1.5090	2.1313	2.1282		1.0905	1.3388	2.1148	2.1208
H13	5.0427	5.8982	4.4407	5.5864	4.5693	5.4726	3.4879	3.8303	2.2096	2.5867	2.4601	1.0905		2.0990	2.4323	3.0784
C14	4.5351	5.5523	4.3010	4.7771	3.8103	4.4584	2.9130	3.0428	2.5308	3.1716	3.2831	1.3388	2.0990		1.0849	1.0856
H15	5.5306	6.5725	5.2410	5.6790	4.8708	5.4800	3.9939	4.0422	3.5143	4.0859	4.1676	2.1148	2.4323	1.0849		1.8523
H16	4.1086	5.1312	4.1271	4.2194	3.2548	3.7085	2.5926	2.6297	2.7981	3.4578	3.6550	2.1208	3.0784	1.0856	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.147	C1	C5	C7	127.651
H2	C1	H3	107.992	H2	C1	H4	106.818
H2	C1	C5	110.598	H3	C1	H4	107.845
H3	C1	C5	112.914	H4	C1	C5	110.435
C5	C7	H8	117.716	C5	C7	C9	127.379
H6	C5	C7	117.202	C7	C9	H10	111.447
C7	C9	H11	108.798	C7	C9	C12	113.703
H8	C7	C9	114.905	C9	C12	H13	115.486
C9	C12	C14	125.311	H10	C9	H11	105.396
H10	C9	C12	108.779	H11	C9	C12	108.345
C12	C14	H15	121.161	C12	C14	H16	121.678
H13	C12	C14	119.199	H15	C14	H16	117.160

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

using model chemistry: MP2/6-311G*

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

using model chemistry: MP2/6-311G*

States and conformations

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