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	hartrees
Energy at 0K	-233.351029
Energy at 298.15K	-233.360577
Nuclear repulsion energy	210.735955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3051	59.61
2	A'	3163	3043	4.25
3	A'	3143	3024	15.20
4	A'	3140	3021	5.54
5	A'	3130	3011	2.70
6	A'	3111	2992	8.35
7	A'	3036	2920	25.85
8	A'	3030	2915	34.25
9	A'	1720	1655	1.67
10	A'	1687	1623	3.18
11	A'	1558	1499	9.47
12	A'	1554	1495	14.30
13	A'	1476	1420	3.42
14	A'	1466	1410	11.64
15	A'	1465	1409	0.32
16	A'	1380	1327	0.82
17	A'	1360	1308	1.13
18	A'	1320	1270	0.91
19	A'	1195	1150	2.10
20	A'	1115	1073	1.41
21	A'	1061	1020	2.24
22	A'	956	920	22.37
23	A'	915	880	10.29
24	A'	619	596	5.75
25	A'	476	458	0.14
26	A'	332	319	1.89
27	A'	157	151	0.48
28	A"	3072	2955	22.56
29	A"	3070	2953	20.35
30	A"	1553	1494	9.26
31	A"	1549	1490	7.22
32	A"	1103	1061	1.09
33	A"	1097	1056	0.00
34	A"	1040	1001	19.71
35	A"	995	957	21.98
36	A"	865	832	14.70
37	A"	735	707	21.80
38	A"	447	430	5.81
39	A"	212	204	0.01
40	A"	199	191	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
1	C	-0.601
2	H	0.196
3	H	0.203
4	H	0.203
5	C	-0.609
6	H	0.199
7	H	0.203
8	H	0.203
9	C	-0.168
10	H	0.180
11	C	-0.185
12	H	0.177
13	C	-0.194
14	H	0.177
15	C	-0.162
16	H	0.177

	x	y	z	Total
	0.233	0.123	0.000	0.264
CHELPG
AIM
ESP

	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)-)