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	hartrees
Energy at 0K	-234.550556
Energy at 298.15K	-234.560219
Nuclear repulsion energy	217.392534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3107	17.02
2	A	3196	3030	8.52
3	A	3194	3028	41.46
4	A	3177	3012	36.34
5	A	3175	3010	8.44
6	A	3163	2999	1.93
7	A	3120	2958	19.45
8	A	3090	2931	19.41
9	A	3065	2906	24.37
10	A	3038	2881	27.65
11	A	1776	1684	2.00
12	A	1751	1660	14.37
13	A	1526	1447	8.63
14	A	1514	1436	6.79
15	A	1503	1425	5.52
16	A	1470	1394	5.45
17	A	1461	1385	5.59
18	A	1431	1357	2.97
19	A	1363	1292	5.41
20	A	1343	1274	1.17
21	A	1313	1245	0.55
22	A	1245	1180	2.12
23	A	1150	1090	2.16
24	A	1103	1046	10.52
25	A	1077	1021	0.37
26	A	1049	995	12.44
27	A	1025	972	0.39
28	A	1018	966	1.78
29	A	979	928	8.56
30	A	948	899	32.30
31	A	940	891	5.81
32	A	898	852	3.82
33	A	739	701	28.20
34	A	605	574	7.35
35	A	573	544	2.57
36	A	527	500	12.86
37	A	400	379	0.33
38	A	290	275	0.02
39	A	210	199	0.07
40	A	144	137	0.17
41	A	129	122	0.30
42	A	44	42	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.018	-0.751
H2	-3.285	0.470	-0.464
H3	-1.775	0.751	-1.341
H4	-2.567	-0.827	-1.407
C5	-1.577	-0.449	0.456
H6	-2.095	-1.195	1.058
C7	-0.368	-0.062	0.872
H8	0.027	-0.524	1.775
C9	0.538	0.952	0.242
H10	0.042	1.469	-0.588
H11	0.754	1.740	0.979
C12	1.853	0.401	-0.247
H13	2.588	1.151	-0.538
C14	2.168	-0.887	-0.352
H15	3.139	-1.203	-0.719
H16	1.464	-1.669	-0.084

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0966	1.0919	1.0964	1.4962	2.1899	2.5458	3.4959	3.1742	2.7837	3.9317	4.2289	5.0494	4.6036	5.6019	4.2037
H2	1.0966		1.7690	1.7576	2.1468	2.5504	3.2520	4.1198	3.9180	3.4761	4.4734	5.1433	5.9129	5.6205	6.6433	5.2225
H3	1.0919	1.7690		1.7668	2.1697	3.1052	2.7450	3.8187	2.8102	2.0933	3.5715	3.8054	4.4539	4.3826	5.3246	4.2342
H4	1.0964	1.7576	1.7668		2.1437	2.5367	3.2580	4.1168	3.9403	3.5701	4.8282	4.7316	5.5888	4.8510	5.7591	4.3250
C5	1.4962	2.1468	2.1697	2.1437		1.0894	1.3356	2.0781	2.5459	2.7181	3.2399	3.6028	4.5708	3.8558	4.9181	3.3207
H6	2.1899	2.5504	3.1052	2.5367	1.0894		2.0735	2.3380	3.4937	3.7906	4.0907	4.4533	5.4748	4.4998	5.5267	3.7669
C7	2.5458	3.2520	2.7450	3.2580	1.3356	2.0735		1.0890	1.4985	2.1545	2.1250	2.5296	3.4923	2.9343	4.0166	2.6181
H8	3.4959	4.1198	3.8187	4.1168	2.0781	2.3380	1.0890		2.1886	3.0914	2.5075	2.8769	3.8358	3.0392	4.0450	2.6134
C9	3.1742	3.9180	2.8102	3.9403	2.5459	3.4937	1.4985	2.1886		1.0969	1.1004	1.5067	2.2019	2.5277	3.5113	2.7987
H10	2.7837	3.4761	2.0933	3.5701	2.7181	3.7906	2.1545	3.0914	1.0969		1.7429	2.1299	2.5662	3.1821	4.0924	3.4819
H11	3.9317	4.4734	3.5715	4.8282	3.2399	4.0907	2.1250	2.5075	1.1004	1.7429		2.1219	2.4521	3.2667	4.1512	3.6409
C12	4.2289	5.1433	3.8054	4.7316	3.6028	4.4533	2.5296	2.8769	1.5067	2.1299	2.1219		1.0894	1.3304	2.1096	2.1130
H13	5.0494	5.9129	4.4539	5.5888	4.5708	5.4748	3.4923	3.8358	2.2019	2.5662	2.4521	1.0894		2.0891	2.4243	3.0696
C14	4.6036	5.6205	4.3826	4.8510	3.8558	4.4998	2.9343	3.0392	2.5277	3.1821	3.2667	1.3304	2.0891		1.0852	1.0859
H15	5.6019	6.6433	5.3246	5.7591	4.9181	5.5267	4.0166	4.0450	3.5113	4.0924	4.1512	2.1096	2.4243	1.0852		1.8511
H16	4.2037	5.2225	4.2342	4.3250	3.3207	3.7669	2.6181	2.6134	2.7987	3.4819	3.6409	2.1130	3.0696	1.0859	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.858	C1	C5	C7	127.965
H2	C1	H3	107.869	H2	C1	H4	106.543
H2	C1	C5	110.845	H3	C1	H4	107.693
H3	C1	C5	113.006	H4	C1	C5	110.610
C5	C7	H8	117.619	C5	C7	C9	127.788
H6	C5	C7	117.177	C7	C9	H10	111.284
C7	C9	H11	108.739	C7	C9	C12	114.651
H8	C7	C9	114.592	C9	C12	H13	115.079
C9	C12	C14	125.873	H10	C9	H11	104.966
H10	C9	C12	108.761	H11	C9	C12	107.944
C12	C14	H15	121.364	C12	C14	H16	121.640
H13	C12	C14	119.047	H15	C14	H16	116.993

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

using model chemistry: mPW1PW91/6-31G*

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	-0.564
2	H	0.183
3	H	0.180
4	H	0.185
5	C	-0.134
6	H	0.157
7	C	-0.136
8	H	0.163
9	C	-0.408
10	H	0.183
11	H	0.183
12	C	-0.101
13	H	0.158
14	C	-0.383
15	H	0.164
16	H	0.170

	x	y	z	Total
	-0.362	0.312	-0.101	0.488
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>	213.480
(<r²>)^1/2	14.611

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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