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	hartrees
Energy at 0K	-233.351029
Energy at 298.15K	-233.360595
Nuclear repulsion energy	210.735955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3061	59.61
2	A'	3163	3052	4.25
3	A'	3143	3033	15.20
4	A'	3140	3030	5.54
5	A'	3130	3020	2.70
6	A'	3111	3001	8.35
7	A'	3036	2929	25.85
8	A'	3030	2924	34.25
9	A'	1720	1660	1.67
10	A'	1687	1628	3.18
11	A'	1558	1503	9.47
12	A'	1554	1500	14.30
13	A'	1476	1424	3.42
14	A'	1466	1414	11.64
15	A'	1465	1413	0.32
16	A'	1380	1331	0.82
17	A'	1360	1312	1.13
18	A'	1320	1274	0.91
19	A'	1195	1153	2.10
20	A'	1115	1076	1.41
21	A'	1061	1023	2.24
22	A'	956	923	22.37
23	A'	915	883	10.29
24	A'	619	597	5.75
25	A'	476	460	0.14
26	A'	332	320	1.89
27	A'	157	151	0.48
28	A"	3072	2964	22.56
29	A"	3070	2962	20.35
30	A"	1553	1499	9.26
31	A"	1549	1495	7.22
32	A"	1103	1065	1.09
33	A"	1097	1059	0.00
34	A"	1040	1004	19.71
35	A"	995	960	21.98
36	A"	865	835	14.70
37	A"	735	710	21.80
38	A"	447	431	5.81
39	A"	212	204	0.01
40	A"	199	192	1.36
41	A"	133	128	0.00
42	A"	107	103	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	2.964	0.000
H2	1.400	2.731	0.000
H3	0.110	3.579	0.883
H4	0.110	3.579	-0.883
C5	1.027	-2.499	0.000
H6	1.744	-1.675	0.000
H7	1.222	-3.122	-0.883
H8	1.222	-3.122	0.883
C9	-0.404	-2.017	0.000
H10	-1.153	-2.805	0.000
C11	-0.828	-0.742	0.000
H12	-1.902	-0.561	0.000
C13	0.000	0.459	0.000
H14	1.080	0.330	0.000
C15	-0.500	1.705	0.000
H16	-1.581	1.843	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0949	1.0985	1.0985	5.5073	4.8498	6.2143	6.2143	5.0343	5.9566	3.8821	4.1722	2.5259	2.7390	1.5073	2.2151
H2	1.0949		1.7780	1.7780	5.2434	4.4196	5.9222	5.9222	5.0786	6.0965	4.1258	4.6627	2.6680	2.4226	2.1585	3.1098
H3	1.0985	1.7780		1.7669	6.2097	5.5725	7.0186	6.7926	5.6880	6.5675	4.5085	4.6872	3.2438	3.5039	2.1593	2.5795
H4	1.0985	1.7780	1.7669		6.2097	5.5725	6.7926	7.0186	5.6880	6.5675	4.5085	4.6872	3.2438	3.5039	2.1593	2.5795
C5	5.5073	5.2434	6.2097	6.2097		1.0925	1.0984	1.0984	1.5095	2.2014	2.5554	3.5121	3.1317	2.8292	4.4728	5.0645
H6	4.8498	4.4196	5.5725	5.5725	1.0925		1.7739	1.7739	2.1746	3.1099	2.7365	3.8127	2.7565	2.1119	4.0572	4.8403
H7	6.2143	5.9222	7.0186	6.7926	1.0984	1.7739		1.7665	2.1552	2.5540	3.2637	4.1354	3.8862	3.5659	5.2009	5.7694
H8	6.2143	5.9222	6.7926	7.0186	1.0984	1.7739	1.7665		2.1552	2.5540	3.2637	4.1354	3.8862	3.5659	5.2009	5.7694
C9	5.0343	5.0786	5.6880	5.6880	1.5095	2.1746	2.1552	2.1552		1.0880	1.3440	2.0892	2.5089	2.7758	3.7232	4.0349
H10	5.9566	6.0965	6.5675	6.5675	2.2014	3.1099	2.5540	2.5540	1.0880		2.0891	2.3658	3.4625	3.8488	4.5576	4.6675
C11	3.8821	4.1258	4.5085	4.5085	2.5554	2.7365	3.2637	3.2637	1.3440	2.0891		1.0891	1.4590	2.1881	2.4687	2.6915
H12	4.1722	4.6627	4.6872	4.6872	3.5121	3.8127	4.1354	4.1354	2.0892	2.3658	1.0891		2.1588	3.1122	2.6653	2.4252
C13	2.5259	2.6680	3.2438	3.2438	3.1317	2.7565	3.8862	3.8862	2.5089	3.4625	1.4590	2.1588		1.0875	1.3422	2.1004
H14	2.7390	2.4226	3.5039	3.5039	2.8292	2.1119	3.5659	3.5659	2.7758	3.8488	2.1881	3.1122	1.0875		2.0945	3.0606
C15	1.5073	2.1585	2.1593	2.1593	4.4728	4.0572	5.2009	5.2009	3.7232	4.5576	2.4687	2.6653	1.3422	2.0945		1.0897
H16	2.2151	3.1098	2.5795	2.5795	5.0645	4.8403	5.7694	5.7694	4.0349	4.6675	2.6915	2.4252	2.1004	3.0606	1.0897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.762	C1	C15	H16	116.135
H2	C1	H3	108.313	H2	C1	H4	108.313
H2	C1	C15	111.103	H3	C1	H4	107.072
H3	C1	C15	110.947	H4	C1	C15	110.947
C5	C9	H10	114.916	C5	C9	C11	127.059
H6	C5	H7	108.125	H6	C5	H8	108.125
H6	C5	C9	112.404	H7	C5	H8	107.045
H7	C5	C9	110.476	H8	C5	C9	110.476
C9	C11	H12	117.955	C9	C11	C13	126.987
H10	C9	C11	118.026	C11	C13	H14	117.730
C11	C13	C15	123.551	H12	C11	C13	115.058
C13	C15	H16	119.103	H14	C13	C15	118.719

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

using model chemistry: B3LYP/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	ESP
1	C	-0.601	-0.341
2	H	0.196	0.102
3	H	0.203	0.117
4	H	0.203	0.117
5	C	-0.609	-0.227
6	H	0.199	0.077
7	H	0.203	0.087
8	H	0.203	0.087
9	C	-0.168	-0.066
10	H	0.180	0.105
11	C	-0.185	-0.276
12	H	0.177	0.150
13	C	-0.194	-0.152
14	H	0.177	0.186
15	C	-0.162	-0.103
16	H	0.177	0.138

	x	y	z	Total
	0.233	0.123	0.000	0.264
CHELPG
AIM
ESP	0.249	0.158	0.000	0.295

	x	y	z
x	8.206	-1.187	0.000
y	-1.187	16.628	0.000
z	0.000	0.000	4.637

<r²>	260.141
(<r²>)^1/2	16.129

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

using model chemistry: B3LYP/3-21G

States and conformations

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