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	hartrees
Energy at 0K	-234.457497
Energy at 298.15K	-234.466899
HF Energy	-234.457497
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3125	21.84
2	A	3108	3047	12.02
3	A	3104	3043	58.50
4	A	3087	3026	29.98
5	A	3080	3020	37.83
6	A	3072	3012	0.86
7	A	3023	2964	26.45
8	A	2992	2933	25.99
9	A	2976	2917	31.99
10	A	2956	2899	39.87
11	A	1706	1672	2.53
12	A	1687	1654	14.26
13	A	1499	1469	6.34
14	A	1483	1453	3.01
15	A	1474	1445	6.34
16	A	1435	1407	2.29
17	A	1423	1395	5.11
18	A	1397	1369	4.78
19	A	1326	1300	6.73
20	A	1308	1283	1.17
21	A	1279	1254	0.70
22	A	1217	1193	1.64
23	A	1114	1092	1.02
24	A	1079	1058	9.10
25	A	1049	1029	0.35
26	A	1011	992	13.12
27	A	989	970	2.57
28	A	974	955	0.37
29	A	952	934	3.56
30	A	908	890	3.45
31	A	899	882	28.41
32	A	860	843	2.46
33	A	718	704	25.11
34	A	603	591	5.97
35	A	545	535	2.53
36	A	522	512	13.58
37	A	387	379	0.33
38	A	294	288	0.02
39	A	209	205	0.08
40	A	126	124	0.21
41	A	111	109	0.23
42	A	7	7	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	-0.605	-0.628
H2	-3.120	-0.168	-0.876
H3	-1.487	-0.504	-1.505
H4	-2.308	-1.682	-0.463
C5	-1.557	0.032	0.604
H6	-2.156	-0.083	1.514
C7	-0.399	0.709	0.702
H8	-0.104	1.080	1.688
C9	0.586	0.985	-0.404
H10	0.101	0.918	-1.393
H11	0.931	2.033	-0.327
C12	1.807	0.084	-0.402
H13	2.616	0.397	-1.071
C14	1.952	-1.033	0.323
H15	2.858	-1.637	0.262
H16	1.166	-1.381	0.996

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1029	1.0973	1.1025	1.5043	2.2048	2.5538	3.5138	3.1630	2.8145	4.0587	4.0108	4.8785	4.2207	5.1790	3.7625
H2	1.1029		1.7816	1.7671	2.1623	2.5785	3.2655	4.1515	3.9103	3.4383	4.6431	4.9556	5.7665	5.2827	6.2604	4.8317
H3	1.0973	1.7816		1.7749	2.1777	3.1210	2.7438	3.8240	2.7801	2.1347	3.6974	3.5228	4.2229	3.9305	4.8260	3.7503
H4	1.1025	1.7671	1.7749		2.1542	2.5469	3.2739	4.1371	3.9366	3.6649	4.9306	4.4777	5.3791	4.3797	5.2171	3.7796
C5	1.5043	2.1623	2.1777	2.1542		1.0953	1.3446	2.0943	2.5535	2.7429	3.3258	3.5110	4.5109	3.6774	4.7326	3.0926
H6	2.2048	2.5785	3.1210	2.5469	1.0953		2.0910	2.3657	3.5133	3.8140	4.1708	4.4047	5.4480	4.3814	5.3972	3.6044
C7	2.5538	3.2655	2.7438	3.2739	1.3446	2.0910		1.0942	1.5077	2.1644	2.1404	2.5450	3.5116	2.9509	4.0388	2.6279
H8	3.5138	4.1515	3.8240	4.1371	2.0943	2.3657	1.0942		2.2057	3.0924	2.4575	3.0018	3.9336	3.2487	4.2650	2.8545
C9	3.1630	3.9103	2.7801	3.9366	2.5535	3.5133	1.5077	2.2057		1.1032	1.1052	1.5172	2.2153	2.5434	3.5331	2.8102
H10	2.8145	3.4383	2.1347	3.6649	2.7429	3.8140	2.1644	3.0924	1.1032		1.7515	2.1417	2.5880	3.1902	4.1072	3.4824
H11	4.0587	4.6431	3.6974	4.9306	3.3258	4.1708	2.1404	2.4575	1.1052	1.7515		2.1377	2.4626	3.2959	4.1863	3.6684
C12	4.0108	4.9556	3.5228	4.4777	3.5110	4.4047	2.5450	3.0018	1.5172	2.1417	2.1377		1.0956	1.3395	2.1230	2.1235
H13	4.8785	5.7665	4.2229	5.3791	4.5109	5.4480	3.5116	3.9336	2.2153	2.5880	2.4626	1.0956		2.1048	2.4438	3.0878
C14	4.2207	5.2827	3.9305	4.3797	3.6774	4.3814	2.9509	3.2487	2.5434	3.1902	3.2959	1.3395	2.1048		1.0910	1.0912
H15	5.1790	6.2604	4.8260	5.2171	4.7326	5.3972	4.0388	4.2650	3.5331	4.1072	4.1863	2.1230	2.4438	1.0910		1.8624
H16	3.7625	4.8317	3.7503	3.7796	3.0926	3.6044	2.6279	2.8545	2.8102	3.4824	3.6684	2.1235	3.0878	1.0912	1.8624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.850	C1	C5	C7	127.885
H2	C1	H3	107.885	H2	C1	H4	106.544
H2	C1	C5	110.918	H3	C1	H4	107.709
H3	C1	C5	112.906	H4	C1	C5	110.608
C5	C7	H8	117.731	C5	C7	C9	127.763
H6	C5	C7	117.265	C7	C9	H10	111.229
C7	C9	H11	108.807	C7	C9	C12	114.637
H8	C7	C9	114.497	C9	C12	H13	115.218
C9	C12	C14	125.784	H10	C9	H11	104.890
H10	C9	C12	108.699	H11	C9	C12	108.083
C12	C14	H15	121.394	C12	C14	H16	121.605
H13	C12	C14	118.994	H15	C14	H16	116.998

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

using model chemistry: B97D3/6-31G*

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	-0.499
2	H	0.159
3	H	0.162
4	H	0.162
5	C	-0.098
6	H	0.127
7	C	-0.107
8	H	0.131
9	C	-0.354
10	H	0.158
11	H	0.153
12	C	-0.068
13	H	0.127
14	C	-0.336
15	H	0.138
16	H	0.146

	x	y	z	Total
	-0.310	0.143	-0.279	0.441
CHELPG
AIM
ESP

	x	y	z
x	11.371	0.587	-0.201
y	0.587	8.817	-0.831
z	-0.201	-0.831	7.959

<r²>	204.184
(<r²>)^1/2	14.289

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

using model chemistry: B97D3/6-31G*

States and conformations

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