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	hartrees
Energy at 0K	-234.609249
Energy at 298.15K	-234.618909
Nuclear repulsion energy	217.837461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3105	13.60
2	A	3153	3032	31.76
3	A	3147	3026	10.00
4	A	3133	3012	36.29
5	A	3132	3012	1.06
6	A	3119	2999	2.98
7	A	3073	2955	15.73
8	A	3047	2930	13.88
9	A	3026	2910	23.49
10	A	3000	2885	22.30
11	A	1737	1671	3.07
12	A	1712	1646	18.44
13	A	1484	1427	8.60
14	A	1473	1416	5.98
15	A	1463	1407	7.86
16	A	1443	1387	6.62
17	A	1430	1375	8.95
18	A	1396	1343	2.39
19	A	1338	1287	3.16
20	A	1324	1273	0.68
21	A	1291	1242	0.44
22	A	1225	1178	2.03
23	A	1131	1088	3.38
24	A	1087	1045	9.25
25	A	1060	1019	1.22
26	A	1038	998	11.39
27	A	1017	978	0.54
28	A	1002	963	2.03
29	A	966	929	18.42
30	A	946	910	26.47
31	A	925	889	5.18
32	A	884	850	4.28
33	A	729	701	29.00
34	A	603	580	7.71
35	A	569	547	2.04
36	A	523	503	12.85
37	A	400	384	0.33
38	A	282	272	0.02
39	A	206	198	0.11
40	A	143	137	0.16
41	A	127	122	0.26
42	A	42	41	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	0.001	-0.759
H2	-3.269	0.469	-0.493
H3	-1.753	0.709	-1.366
H4	-2.559	-0.860	-1.388
C5	-1.579	-0.435	0.464
H6	-2.102	-1.161	1.082
C7	-0.375	-0.044	0.877
H8	0.008	-0.485	1.794
C9	0.535	0.949	0.230
H10	0.041	1.454	-0.606
H11	0.755	1.748	0.950
C12	1.847	0.394	-0.252
H13	2.576	1.140	-0.558
C14	2.169	-0.889	-0.337
H15	3.139	-1.200	-0.703
H16	1.475	-1.671	-0.051

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0942	1.0891	1.0939	1.4934	2.1873	2.5387	3.4861	3.1629	2.7734	3.9246	4.2116	5.0267	4.5917	5.5863	4.2032
H2	1.0942		1.7660	1.7525	2.1420	2.5485	3.2421	4.1078	3.9016	3.4557	4.4619	5.1215	5.8835	5.6067	6.6252	5.2225
H3	1.0891	1.7660		1.7635	2.1656	3.0999	2.7381	3.8092	2.7999	2.0864	3.5687	3.7810	4.4247	4.3579	5.2932	4.2201
H4	1.0939	1.7525	1.7635		2.1384	2.5296	3.2503	4.1053	3.9321	3.5677	4.8218	4.7191	5.5727	4.8431	5.7491	4.3261
C5	1.4934	2.1420	2.1656	2.1384		1.0870	1.3311	2.0708	2.5378	2.7097	3.2326	3.5966	4.5597	3.8594	4.9204	3.3345
H6	2.1873	2.5485	3.0999	2.5296	1.0870		2.0666	2.3276	3.4834	3.7795	4.0796	4.4486	5.4653	4.5087	5.5370	3.7866
C7	2.5387	3.2421	2.7381	3.2503	1.3311	2.0666		1.0867	1.4951	2.1496	2.1203	2.5307	3.4890	2.9430	4.0232	2.6327
H8	3.4861	4.1078	3.8092	4.1053	2.0708	2.3276	1.0867		2.1862	3.0856	2.5010	2.8874	3.8424	3.0614	4.0680	2.6384
C9	3.1629	3.9016	2.7999	3.9321	2.5378	3.4834	1.4951	2.1862		1.0945	1.0983	1.5032	2.1958	2.5237	3.5031	2.7975
H10	2.7734	3.4557	2.0864	3.5677	2.7097	3.7795	2.1496	3.0856	1.0945		1.7372	2.1232	2.5544	3.1766	4.0811	3.4829
H11	3.9246	4.4619	3.5687	4.8218	3.2326	4.0796	2.1203	2.5010	1.0983	1.7372		2.1144	2.4414	3.2576	4.1369	3.6348
C12	4.2116	5.1215	3.7810	4.7191	3.5966	4.4486	2.5307	2.8874	1.5032	2.1232	2.1144		1.0873	1.3259	2.1018	2.1079
H13	5.0267	5.8835	4.4247	5.5727	4.5597	5.4653	3.4890	3.8424	2.1958	2.5544	2.4414	1.0873		2.0816	2.4121	3.0614
C14	4.5917	5.6067	4.3579	4.8431	3.8594	4.5087	2.9430	3.0614	2.5237	3.1766	3.2576	1.3259	2.0816		1.0828	1.0838
H15	5.5863	6.6252	5.2932	5.7491	4.9204	5.5370	4.0232	4.0680	3.5031	4.0811	4.1369	2.1018	2.4121	1.0828		1.8482
H16	4.2032	5.2225	4.2201	4.3261	3.3345	3.7866	2.6327	2.6384	2.7975	3.4829	3.6348	2.1079	3.0614	1.0838	1.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.007	C1	C5	C7	127.911
H2	C1	H3	107.975	H2	C1	H4	106.438
H2	C1	C5	110.804	H3	C1	H4	107.772
H3	C1	C5	113.046	H4	C1	C5	110.528
C5	C7	H8	117.495	C5	C7	C9	127.695
H6	C5	C7	117.082	C7	C9	H10	111.276
C7	C9	H11	108.726	C7	C9	C12	115.142
H8	C7	C9	114.810	C9	C12	H13	114.965
C9	C12	C14	126.150	H10	C9	H11	104.793
H10	C9	C12	108.620	H11	C9	C12	107.720
C12	C14	H15	121.198	C12	C14	H16	121.707
H13	C12	C14	118.884	H15	C14	H16	117.094

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.251
2	H	0.096
3	H	0.089
4	H	0.097
5	C	-0.122
6	H	0.109
7	C	-0.174
8	H	0.126
9	C	-0.103
10	H	0.091
11	H	0.096
12	C	-0.112
13	H	0.113
14	C	-0.277
15	H	0.112
16	H	0.112

	x	y	z	Total
	-0.390	0.376	-0.159	0.564
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>	213.235
(<r²>)^1/2	14.603

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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