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	hartrees
Energy at 0K	-233.184632
Energy at 298.15K	-233.194114
HF Energy	-233.184632
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3133	16.23
2	A	3116	3063	42.31
3	A	3106	3053	16.70
4	A	3095	3042	18.77
5	A	3083	3031	26.78
6	A	3077	3025	0.35
7	A	3023	2972	21.19
8	A	3006	2955	15.83
9	A	2981	2930	23.10
10	A	2978	2927	30.49
11	A	1688	1659	1.35
12	A	1673	1645	9.92
13	A	1536	1510	7.90
14	A	1519	1493	9.11
15	A	1503	1478	9.77
16	A	1459	1435	2.10
17	A	1433	1409	7.09
18	A	1426	1402	3.93
19	A	1345	1322	2.67
20	A	1317	1295	2.55
21	A	1299	1277	0.91
22	A	1254	1233	1.25
23	A	1119	1100	1.37
24	A	1103	1085	8.37
25	A	1075	1056	0.02
26	A	1015	998	17.44
27	A	990	973	3.29
28	A	983	966	0.17
29	A	951	935	8.07
30	A	927	911	34.94
31	A	891	875	5.19
32	A	849	834	3.17
33	A	723	711	32.19
34	A	624	614	11.09
35	A	545	536	12.72
36	A	530	521	11.50
37	A	393	387	0.55
38	A	300	295	0.10
39	A	213	210	0.09
40	A	106	104	0.05
41	A	89	88	0.33
42	A	32	31	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.936	-0.763	-0.584
H2	-2.905	-0.448	-1.008
H3	-1.187	-0.779	-1.386
H4	-2.061	-1.796	-0.218
C5	-1.525	0.147	0.552
H6	-2.201	0.158	1.412
C7	-0.423	0.913	0.592
H8	-0.218	1.495	1.494
C9	0.625	1.010	-0.499
H10	0.162	0.897	-1.494
H11	1.077	2.017	-0.481
C12	1.744	-0.023	-0.364
H13	2.595	0.130	-1.034
C14	1.731	-1.062	0.477
H15	2.556	-1.773	0.518
H16	0.888	-1.230	1.147

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1033	1.0969	1.1029	1.5130	2.2146	2.5463	3.5171	3.1159	2.8250	4.1008	3.7597	4.6401	3.8289	4.7342	3.3449
H2	1.1033		1.7895	1.7754	2.1664	2.5923	3.2520	4.1540	3.8530	3.3834	4.7129	4.7121	5.5305	4.9062	5.8227	4.4315
H3	1.0969	1.7895		1.7782	2.1742	3.1198	2.7128	3.7950	2.6962	2.1534	3.7094	3.1944	3.9058	3.4734	4.3154	3.3050
H4	1.1029	1.7754	1.7782		2.1572	2.5479	3.2674	4.1418	3.8940	3.7170	4.9447	4.1998	5.1041	3.9237	4.6750	3.2979
C5	1.5130	2.1664	2.1742	2.1572		1.0939	1.3428	2.1005	2.5439	2.7554	3.3667	3.3988	4.4150	3.4738	4.5103	2.8407
H6	2.2146	2.5923	3.1198	2.5479	1.0939		2.0986	2.3932	3.5163	3.8173	4.2174	4.3300	5.3842	4.2217	5.2117	3.3966
C7	2.5463	3.2520	2.7128	3.2674	1.3428	2.0986		1.0924	1.5160	2.1666	2.1496	2.5464	3.5167	2.9246	4.0120	2.5722
H8	3.5171	4.1540	3.7950	4.1418	2.1005	2.3932	1.0924		2.2175	3.0706	2.4187	3.0993	4.0212	3.3726	4.3971	2.9612
C9	3.1159	3.8530	2.6962	3.8940	2.5439	3.5163	1.5160	2.2175		1.1036	1.1039	1.5281	2.2232	2.5434	3.5365	2.7916
H10	2.8250	3.3834	2.1534	3.7170	2.7554	3.8173	2.1666	3.0706	1.1036		1.7660	2.1506	2.5931	3.1916	4.1121	3.4676
H11	4.1008	4.7129	3.7094	4.9447	3.3667	4.2174	2.1496	2.4187	1.1039	1.7660		2.1486	2.4841	3.2903	4.1890	3.6367
C12	3.7597	4.7121	3.1944	4.1998	3.3988	4.3300	2.5464	3.0993	1.5281	2.1506	2.1486		1.0940	1.3376	2.1218	2.1150
H13	4.6401	5.5305	3.9058	5.1041	4.4150	5.3842	3.5167	4.0212	2.2232	2.5931	2.4841	1.0940		2.1099	2.4555	3.0854
C14	3.8289	4.9062	3.4734	3.9237	3.4738	4.2217	2.9246	3.3726	2.5434	3.1916	3.2903	1.3376	2.1099		1.0900	1.0897
H15	4.7342	5.8227	4.3154	4.6750	4.5103	5.2117	4.0120	4.3971	3.5365	4.1121	4.1890	2.1218	2.4555	1.0900		1.8643
H16	3.3449	4.4315	3.3050	3.2979	2.8407	3.3966	2.5722	2.9612	2.7916	3.4676	3.6367	2.1150	3.0854	1.0897	1.8643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.017	C1	C5	C7	127.131
H2	C1	H3	108.207	H2	C1	H4	107.030
H2	C1	C5	110.708	H3	C1	H4	108.029
H3	C1	C5	112.250	H4	C1	C5	110.428
C5	C7	H8	118.339	C5	C7	C9	127.052
H6	C5	C7	117.852	C7	C9	H10	110.948
C7	C9	H11	108.937	C7	C9	C12	113.629
H8	C7	C9	114.598	C9	C12	H13	115.390
C9	C12	C14	125.059	H10	C9	H11	105.877
H10	C9	C12	108.765	H11	C9	C12	108.366
C12	C14	H15	121.510	C12	C14	H16	121.332
H13	C12	C14	119.545	H15	C14	H16	117.154

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

using model chemistry: B97D3/3-21G

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	-0.630
2	H	0.207
3	H	0.215
4	H	0.211
5	C	-0.174
6	H	0.187
7	C	-0.162
8	H	0.192
9	C	-0.501
10	H	0.218
11	H	0.213
12	C	-0.158
13	H	0.187
14	C	-0.393
15	H	0.185
16	H	0.201

	x	y	z	Total
	-0.246	0.041	-0.272	0.369
CHELPG
AIM
ESP

	x	y	z
x	10.101	0.687	-0.482
y	0.687	8.480	-0.763
z	-0.482	-0.763	7.390

<r²>	193.083
(<r²>)^1/2	13.895

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

using model chemistry: B97D3/3-21G

States and conformations

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