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	hartrees
Energy at 0K	-234.499386
Energy at 298.15K	-234.508683
Nuclear repulsion energy	213.659794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3055	61.78
2	A'	3193	3048	0.00
3	A'	3174	3030	0.00
4	A'	3171	3028	31.84
5	A'	3159	3016	5.24
6	A'	3155	3012	0.00
7	A'	3051	2914	0.00
8	A'	3051	2913	61.98
9	A'	1753	1674	0.00
10	A'	1704	1627	13.90
11	A'	1494	1426	0.00
12	A'	1487	1419	17.46
13	A'	1471	1405	0.00
14	A'	1419	1355	9.51
15	A'	1403	1340	0.00
16	A'	1368	1306	8.48
17	A'	1295	1236	0.00
18	A'	1263	1206	0.65
19	A'	1175	1122	0.00
20	A'	1075	1026	0.15
21	A'	1009	963	0.00
22	A'	938	896	36.86
23	A'	932	890	0.00
24	A'	634	605	0.00
25	A'	512	489	18.49
26	A'	241	230	0.00
27	A'	154	147	0.08
28	A"	3107	2967	38.87
29	A"	3107	2967	0.00
30	A"	1485	1418	0.00
31	A"	1485	1418	12.55
32	A"	1054	1006	0.00
33	A"	1052	1004	0.55
34	A"	1020	974	0.52
35	A"	985	940	0.00
36	A"	810	773	0.00
37	A"	704	673	55.54
38	A"	468	447	0.00
39	A"	315	301	0.00
40	A"	124	118	0.00
41	A"	114	109	0.77
42	A"	59	57	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.561	2.265	0.000
C2	0.591	1.771	0.000
H3	1.552	-0.067	0.000
C4	0.585	0.428	0.000
H5	-1.552	0.067	0.000
C6	-0.585	-0.428	0.000
H7	-1.561	-2.265	0.000
C8	-0.591	-1.771	0.000
H9	1.540	-2.164	0.000
H10	0.565	-3.346	0.877
H11	0.565	-3.346	-0.877
C12	0.585	-2.690	0.000
H13	-1.540	2.164	0.000
H14	-0.565	3.346	0.877
H15	-0.565	3.346	-0.877
C16	-0.585	2.690	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0879	2.3318	2.0792	3.8103	3.4436	5.5007	4.5738	4.4288	5.7657	5.7657	5.0501	3.1025	2.5414	2.5414	2.1882
C2	1.0879		2.0748	1.3432	2.7382	2.4946	4.5738	3.7349	4.0485	5.1925	5.1925	4.4619	2.1670	2.1415	2.1415	1.4929
H3	2.3318	2.0748		1.0863	3.1072	2.1679	3.8103	2.7382	2.0970	3.5349	3.5349	2.7956	3.8133	4.1115	4.1115	3.4892
C4	2.0792	1.3432	1.0863		2.1679	1.4508	3.4436	2.4946	2.7627	3.8752	3.8752	3.1188	2.7443	3.2570	3.2570	2.5473
H5	3.8103	2.7382	3.1072	2.1679		1.0863	2.3318	2.0748	3.8133	4.1115	4.1115	3.4892	2.0970	3.5349	3.5349	2.7956
C6	3.4436	2.4946	2.1679	1.4508	1.0863		2.0792	1.3432	2.7443	3.2570	3.2570	2.5473	2.7627	3.8752	3.8752	3.1188
H7	5.5007	4.5738	3.8103	3.4436	2.3318	2.0792		1.0879	3.1025	2.5414	2.5414	2.1882	4.4288	5.7657	5.7657	5.0501
C8	4.5738	3.7349	2.7382	2.4946	2.0748	1.3432	1.0879		2.1670	2.1415	2.1415	1.4929	4.0485	5.1925	5.1925	4.4619
H9	4.4288	4.0485	2.0970	2.7627	3.8133	2.7443	3.1025	2.1670		1.7656	1.7656	1.0900	5.3124	5.9638	5.9638	5.2996
H10	5.7657	5.1925	3.5349	3.8752	4.1115	3.2570	2.5414	2.1415	1.7656		1.7541	1.0953	5.9638	6.7874	7.0104	6.2077
H11	5.7657	5.1925	3.5349	3.8752	4.1115	3.2570	2.5414	2.1415	1.7656	1.7541		1.0953	5.9638	7.0104	6.7874	6.2077
C12	5.0501	4.4619	2.7956	3.1188	3.4892	2.5473	2.1882	1.4929	1.0900	1.0953	1.0953		5.2996	6.2077	6.2077	5.5069
H13	3.1025	2.1670	3.8133	2.7443	2.0970	2.7627	4.4288	4.0485	5.3124	5.9638	5.9638	5.2996		1.7656	1.7656	1.0900
H14	2.5414	2.1415	4.1115	3.2570	3.5349	3.8752	5.7657	5.1925	5.9638	6.7874	7.0104	6.2077	1.7656		1.7541	1.0953
H15	2.5414	2.1415	4.1115	3.2570	3.5349	3.8752	5.7657	5.1925	5.9638	7.0104	6.7874	6.2077	1.7656	1.7541		1.0953
C16	2.1882	1.4929	3.4892	2.5473	2.7956	3.1188	5.0501	4.4619	5.2996	6.2077	6.2077	5.5069	1.0900	1.0953	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.189	H1	C2	C16	115.056
C2	C4	H3	116.904	C2	C4	C6	126.425
C2	C16	H13	113.137	C2	C16	H14	110.723
C2	C16	H15	110.723	H3	C4	C6	116.671
C4	C2	C16	127.755	C4	C6	H5	116.671
C4	C6	C8	126.425	H5	C6	C8	116.904
C6	C8	H7	117.189	C6	C8	C12	127.755
H7	C8	C12	115.056	C8	C12	H9	113.137
C8	C12	H10	110.723	C8	C12	H11	110.723
H9	C12	H10	107.787	H9	C12	H11	107.787
H10	C12	H11	106.393	H13	C16	H14	107.787
H13	C16	H15	107.787	H14	C16	H15	106.393

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)

using model chemistry: B1B95/6-31G**

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	H	0.104
2	C	-0.114
3	H	0.095
4	C	-0.088
5	H	0.095
6	C	-0.088
7	H	0.104
8	C	-0.114
9	H	0.127
10	H	0.135
11	H	0.135
12	C	-0.394
13	H	0.127
14	H	0.135
15	H	0.135
16	C	-0.394

	x	y	z
x	8.555	0.259	0.000
y	0.259	17.296	0.000
z	0.000	0.000	5.400

<r²>	245.180
(<r²>)^1/2	15.658

All results from a given calculation for C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)