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	hartrees
Energy at 0K	-234.501188
Energy at 298.15K	-234.510520
Nuclear repulsion energy	209.310262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3055	83.68
2	A'	3071	3047	9.43
3	A'	3057	3034	16.16
4	A'	3054	3030	15.49
5	A'	3046	3022	1.25
6	A'	3031	3008	8.98
7	A'	2949	2926	37.20
8	A'	2943	2920	53.93
9	A'	1663	1650	2.89
10	A'	1629	1617	5.49
11	A'	1470	1458	6.46
12	A'	1464	1453	11.98
13	A'	1412	1401	5.32
14	A'	1388	1377	4.20
15	A'	1383	1372	5.04
16	A'	1305	1295	1.51
17	A'	1283	1273	3.04
18	A'	1251	1241	0.94
19	A'	1154	1145	0.70
20	A'	1074	1066	0.28
21	A'	1028	1020	0.49
22	A'	914	907	25.34
23	A'	899	892	9.99
24	A'	588	583	5.06
25	A'	454	451	0.16
26	A'	311	308	1.84
27	A'	147	146	0.48
28	A"	2986	2963	28.28
29	A"	2982	2959	27.51
30	A"	1458	1446	4.90
31	A"	1455	1444	3.81
32	A"	1032	1024	0.14
33	A"	1029	1021	1.19
34	A"	997	990	12.27
35	A"	946	938	8.22
36	A"	818	812	9.48
37	A"	710	704	9.79
38	A"	429	425	3.65
39	A"	214	212	0.05
40	A"	195	194	0.57
41	A"	134	133	0.00
42	A"	111	110	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	2.990	0.000
H2	1.389	2.780	0.000
H3	0.083	3.615	0.884
H4	0.083	3.615	-0.884
C5	1.035	-2.531	0.000
H6	1.777	-1.720	0.000
H7	1.231	-3.166	-0.884
H8	1.231	-3.166	0.884
C9	-0.390	-2.032	0.000
H10	-1.156	-2.816	0.000
C11	-0.819	-0.743	0.000
H12	-1.903	-0.572	0.000
C13	0.000	0.465	0.000
H14	1.090	0.345	0.000
C15	-0.507	1.723	0.000
H16	-1.598	1.847	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1013	1.1055	1.1055	5.5693	4.9343	6.2871	6.2871	5.0706	5.9883	3.8996	4.1927	2.5443	2.7581	1.5070	2.2228
H2	1.1013		1.7846	1.7846	5.3234	4.5172	6.0133	6.0133	5.1305	6.1480	4.1578	4.6984	2.7003	2.4532	2.1710	3.1296
H3	1.1055	1.7846		1.7675	6.2823	5.6673	7.1007	6.8772	5.7354	6.6089	4.5372	4.7176	3.2730	3.5336	2.1702	2.5947
H4	1.1055	1.7846	1.7675		6.2823	5.6673	6.8772	7.1007	5.7354	6.6089	4.5372	4.7176	3.2730	3.5336	2.1702	2.5947
C5	5.5693	5.3234	6.2823	6.2823		1.0992	1.1052	1.1052	1.5096	2.2096	2.5757	3.5310	3.1699	2.8772	4.5249	5.1091
H6	4.9343	4.5172	5.6673	5.6673	1.0992		1.7801	1.7801	2.1889	3.1311	2.7735	3.8546	2.8166	2.1769	4.1316	4.9108
H7	6.2871	6.0133	7.1007	6.8772	1.1052	1.7801		1.7676	2.1659	2.5689	3.2938	4.1622	3.9339	3.6232	5.2627	5.8231
H8	6.2871	6.0133	6.8772	7.1007	1.1052	1.7801	1.7676		2.1659	2.5689	3.2938	4.1622	3.9339	3.6232	5.2627	5.8231
C9	5.0706	5.1305	5.7354	5.7354	1.5096	2.1889	2.1659	2.1659		1.0965	1.3586	2.1025	2.5270	2.8001	3.7566	4.0629
H10	5.9883	6.1480	6.6089	6.6089	2.2096	3.1311	2.5689	2.5689	1.0965		2.1005	2.3649	3.4786	3.8781	4.5851	4.6840
C11	3.8996	4.1578	4.5372	4.5372	2.5757	2.7735	3.2938	3.2938	1.3586	2.1005		1.0973	1.4590	2.1970	2.4854	2.7047
H12	4.1927	4.6984	4.7176	4.7176	3.5310	3.8546	4.1622	4.1622	2.1025	2.3649	1.0973		2.1667	3.1299	2.6861	2.4382
C13	2.5443	2.7003	3.2730	3.2730	3.1699	2.8166	3.9339	3.9339	2.5270	3.4786	1.4590	2.1667		1.0965	1.3561	2.1127
H14	2.7581	2.4532	3.5336	3.5336	2.8772	2.1769	3.6232	3.6232	2.8001	3.8781	2.1970	3.1299	1.0965		2.1087	3.0789
C15	1.5070	2.1710	2.1702	2.1702	4.5249	4.1316	5.2627	5.2627	3.7566	4.5851	2.4854	2.6861	1.3561	2.1087		1.0983
H16	2.2228	3.1296	2.5947	2.5947	5.1091	4.9108	5.8231	5.8231	4.0629	4.6840	2.7047	2.4382	2.1127	3.0789	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.325	C1	C15	H16	116.244
H2	C1	H3	107.937	H2	C1	H4	107.937
H2	C1	C15	111.740	H3	C1	H4	106.147
H3	C1	C15	111.413	H4	C1	C15	111.413
C5	C9	H10	115.035	C5	C9	C11	127.721
H6	C5	H7	107.699	H6	C5	H8	107.699
H6	C5	C9	113.139	H7	C5	H8	106.187
H7	C5	C9	110.900	H8	C5	C9	110.900
C9	C11	H12	117.362	C9	C11	C13	127.468
H10	C9	C11	117.244	C11	C13	H14	117.870
C11	C13	C15	123.939	H12	C11	C13	115.170
C13	C15	H16	118.431	H14	C13	C15	118.192

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

using model chemistry: BLYP/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	C	-0.321
2	H	0.096
3	H	0.104
4	H	0.104
5	C	-0.318
6	H	0.099
7	H	0.105
8	H	0.105
9	C	-0.061
10	H	0.059
11	C	-0.044
12	H	0.047
13	C	-0.025
14	H	0.045
15	C	-0.051
16	H	0.056

	x	y	z	Total
	0.260	0.131	0.000	0.291
CHELPG
AIM
ESP

<r²>	264.534
(<r²>)^1/2	16.265

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

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

States and conformations

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