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	hartrees
Energy at 0K	-233.012478
Energy at 298.15K	-233.022487
Nuclear repulsion energy	217.347126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3082	19.70
2	A	3309	3014	34.49
3	A	3304	3009	16.22
4	A	3286	2993	26.78
5	A	3283	2989	18.14
6	A	3267	2975	12.17
7	A	3214	2927	17.15
8	A	3210	2923	29.92
9	A	3163	2880	34.31
10	A	3154	2872	37.62
11	A	1875	1708	3.73
12	A	1837	1673	21.24
13	A	1592	1450	8.43
14	A	1582	1441	3.10
15	A	1577	1436	5.93
16	A	1555	1416	5.12
17	A	1548	1409	4.87
18	A	1508	1373	1.81
19	A	1454	1324	10.59
20	A	1423	1296	1.26
21	A	1385	1261	0.61
22	A	1324	1205	1.94
23	A	1212	1104	3.94
24	A	1168	1064	9.59
25	A	1155	1052	3.93
26	A	1121	1020	10.30
27	A	1104	1006	1.12
28	A	1071	975	5.97
29	A	1063	968	48.32
30	A	1025	933	3.46
31	A	975	888	4.80
32	A	935	851	6.46
33	A	789	718	30.97
34	A	646	588	7.53
35	A	603	549	0.98
36	A	565	514	12.42
37	A	429	391	0.63
38	A	307	280	0.01
39	A	224	204	0.23
40	A	143	130	0.03
41	A	126	114	0.31
42	A	43	39	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.295	-0.213	-0.765
H2	-3.234	0.334	-0.662
H3	-1.703	0.268	-1.539
H4	-2.546	-1.218	-1.111
C5	-1.582	-0.287	0.558
H6	-2.123	-0.816	1.336
C7	-0.393	0.207	0.881
H8	-0.042	0.035	1.893
C9	0.548	0.999	0.012
H10	0.064	1.312	-0.913
H11	0.803	1.925	0.536
C12	1.844	0.302	-0.340
H13	2.577	0.934	-0.830
C14	2.150	-0.967	-0.120
H15	3.110	-1.364	-0.420
H16	1.463	-1.651	0.357

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0923	1.0869	1.0919	1.5046	2.1921	2.5501	3.4927	3.1864	2.8124	3.9823	4.1918	5.0058	4.5544	5.5369	4.1764
H2	1.0923		1.7658	1.7566	2.1456	2.5591	3.2355	4.0991	3.8986	3.4487	4.5012	5.0879	5.8448	5.5660	6.5722	5.1998
H3	1.0869	1.7658		1.7612	2.1732	3.1012	2.7534	3.8202	2.8299	2.1456	3.6515	3.7443	4.3900	4.2885	5.2045	4.1595
H4	1.0919	1.7566	1.7612		2.1405	2.5150	3.2608	4.1061	3.9681	3.6398	4.8788	4.7086	5.5639	4.8060	5.6999	4.2905
C5	1.5046	2.1456	2.1732	2.1405		1.0849	1.3272	2.0630	2.5472	2.7255	3.2525	3.5901	4.5517	3.8541	4.9128	3.3422
H6	2.1921	2.5591	3.1012	2.5150	1.0849		2.0600	2.3159	3.4899	3.7901	4.0878	4.4486	5.4628	4.5167	5.5467	3.8088
C7	2.5501	3.2355	2.7534	3.2608	1.3272	2.0600		1.0842	1.5066	2.1565	2.1215	2.5504	3.5045	2.9750	4.0541	2.6776
H8	3.4927	4.0991	3.8202	4.1061	2.0630	2.3159	1.0842		2.1945	3.0846	2.4748	2.9351	3.8838	3.1409	4.1530	2.7326
C9	3.1864	3.8986	2.8299	3.9681	2.5472	3.4899	1.5066	2.1945		1.0898	1.0942	1.5124	2.1979	2.5397	3.5121	2.8243
H10	2.8124	3.4487	2.1456	3.6398	2.7255	3.7901	2.1565	3.0846	1.0898		1.7387	2.1248	2.5432	3.1900	4.0846	3.5138
H11	3.9823	4.5012	3.6515	4.8788	3.2525	4.0878	2.1215	2.4748	1.0942	1.7387		2.1174	2.4488	3.2573	4.1298	3.6403
C12	4.1918	5.0879	3.7443	4.7086	3.5901	4.4486	2.5504	2.9351	1.5124	2.1248	2.1174		1.0850	1.3245	2.0947	2.1087
H13	5.0058	5.8448	4.3900	5.5639	4.5517	5.4628	3.5045	3.8838	2.1979	2.5432	2.4488	1.0850		2.0739	2.3944	3.0551
C14	4.5544	5.5660	4.2885	4.8060	3.8541	4.5167	2.9750	3.1409	2.5397	3.1900	3.2573	1.3245	2.0739		1.0812	1.0809
H15	5.5369	6.5722	5.2045	5.6999	4.9128	5.5467	4.0541	4.1530	3.5121	4.0846	4.1298	2.0947	2.3944	1.0812		1.8443
H16	4.1764	5.1998	4.1595	4.2905	3.3422	3.8088	2.6776	2.7326	2.8243	3.5138	3.6403	2.1087	3.0551	1.0809	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.703	C1	C5	C7	128.340
H2	C1	H3	108.250	H2	C1	H4	107.074
H2	C1	C5	110.415	H3	C1	H4	107.871
H3	C1	C5	112.989	H4	C1	C5	110.031
C5	C7	H8	117.277	C5	C7	C9	127.912
H6	C5	C7	116.957	C7	C9	H10	111.302
C7	C9	H11	108.273	C7	C9	C12	115.300
H8	C7	C9	114.809	C9	C12	H13	114.596
C9	C12	C14	126.953	H10	C9	H11	105.514
H10	C9	C12	108.381	H11	C9	C12	107.560
C12	C14	H15	120.757	C12	C14	H16	122.157
H13	C12	C14	118.450	H15	C14	H16	117.086

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

using model chemistry: HF/aug-cc-pVDZ

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	0.276
2	H	0.065
3	H	-0.190
4	H	0.072
5	C	-0.096
6	H	-0.447
7	C	0.981
8	H	-0.474
9	C	0.137
10	H	-0.040
11	H	0.056
12	C	0.314
13	H	-0.446
14	C	0.405
15	H	-0.308
16	H	-0.304

	x	y	z	Total
	-0.341	0.297	-0.261	0.522
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>	213.875
(<r²>)^1/2	14.624

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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