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	hartrees
Energy at 0K	-39.838199
Energy at 298.15K	-39.847713
Nuclear repulsion energy	114.042016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3045	116.80
2	A'	3115	3036	4.13
3	A'	3097	3018	24.59
4	A'	3093	3014	28.77
5	A'	3083	3005	2.46
6	A'	3068	2990	11.45
7	A'	2975	2899	51.14
8	A'	2969	2893	71.09
9	A'	1696	1652	4.10
10	A'	1648	1606	3.60
11	A'	1516	1477	9.91
12	A'	1512	1474	17.68
13	A'	1444	1408	10.41
14	A'	1437	1400	1.68
15	A'	1430	1394	3.86
16	A'	1338	1304	1.37
17	A'	1317	1283	1.24
18	A'	1284	1251	0.85
19	A'	1181	1151	0.50
20	A'	1103	1075	0.53
21	A'	1053	1026	0.46
22	A'	939	915	24.60
23	A'	918	894	8.99
24	A'	599	584	5.75
25	A'	460	449	0.23
26	A'	316	308	1.86
27	A'	150	146	0.47
28	A"	3032	2955	42.64
29	A"	3030	2953	39.16
30	A"	1508	1470	10.69
31	A"	1503	1465	8.37
32	A"	1079	1052	0.12
33	A"	1072	1044	2.32
34	A"	1035	1009	18.87
35	A"	994	969	23.55
36	A"	866	844	17.38
37	A"	740	721	22.02
38	A"	445	434	5.63
39	A"	210	204	0.01
40	A"	200	195	1.37
41	A"	128	125	0.04
42	A"	108	105	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.418	2.981	0.000
H2	1.483	2.718	0.000
H3	0.221	3.609	0.883
H4	0.221	3.609	-0.883
C5	0.913	-2.584	0.000
H6	1.675	-1.797	0.000
H7	1.084	-3.219	-0.883
H8	1.084	-3.219	0.883
C9	-0.503	-2.033	0.000
H10	-1.295	-2.786	0.000
C11	-0.883	-0.721	0.000
H12	-1.955	-0.503	0.000
C13	0.000	0.459	0.000
H14	1.079	0.292	0.000
C15	-0.459	1.743	0.000
H16	-1.541	1.914	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0975	1.1011	1.1011	5.5868	4.9407	6.2975	6.2975	5.0977	6.0157	3.9241	4.2150	2.5565	2.7689	1.5174	2.2305
H2	1.0975		1.7794	1.7794	5.3320	4.5187	6.0149	6.0149	5.1491	6.1650	4.1744	4.7107	2.7022	2.4588	2.1734	3.1291
H3	1.1011	1.7794		1.7663	6.2931	5.6668	7.1044	6.8814	5.7558	6.6306	4.5548	4.7348	3.2785	3.5374	2.1735	2.5995
H4	1.1011	1.7794	1.7663		6.2931	5.6668	6.8814	7.1044	5.7558	6.6306	4.5548	4.7348	3.2785	3.5374	2.1735	2.5995
C5	5.5868	5.3320	6.2931	6.2931		1.0952	1.1009	1.1009	1.5200	2.2178	2.5878	3.5433	3.1769	2.8809	4.5391	5.1234
H6	4.9407	4.5187	5.6668	5.6668	1.0952		1.7750	1.7750	2.1912	3.1307	2.7753	3.8535	2.8099	2.1726	4.1335	4.9102
H7	6.2975	6.0149	7.1044	6.8814	1.1009	1.7750		1.7662	2.1692	2.5745	3.2994	4.1698	3.9343	3.6203	5.2704	5.8316
H8	6.2975	6.0149	6.8814	7.1044	1.1009	1.7750	1.7662		2.1692	2.5745	3.2994	4.1698	3.9343	3.6203	5.2704	5.8316
C9	5.0977	5.1491	5.7558	5.7558	1.5200	2.1912	2.1692	2.1692		1.0927	1.3655	2.1087	2.5421	2.8126	3.7759	4.0805
H10	6.0157	6.1650	6.6306	6.6306	2.2178	3.1307	2.5745	2.5745	1.0927		2.1052	2.3760	3.4936	3.8875	4.6050	4.7056
C11	3.9241	4.1744	4.5548	4.5548	2.5878	2.7753	3.2994	3.2994	1.3655	2.1052		1.0935	1.4739	2.2087	2.5002	2.7156
H12	4.2150	4.7107	4.7348	4.7348	3.5433	3.8535	4.1698	4.1698	2.1087	2.3760	1.0935		2.1784	3.1364	2.6980	2.4517
C13	2.5565	2.7022	3.2785	3.2785	3.1769	2.8099	3.9343	3.9343	2.5421	3.4936	1.4739	2.1784		1.0922	1.3636	2.1189
H14	2.7689	2.4588	3.5374	3.5374	2.8809	2.1726	3.6203	3.6203	2.8126	3.8875	2.2087	3.1364	1.0922		2.1146	3.0811
C15	1.5174	2.1734	2.1735	2.1735	4.5391	4.1335	5.2704	5.2704	3.7759	4.6050	2.5002	2.6980	1.3636	2.1146		1.0948
H16	2.2305	3.1291	2.5995	2.5995	5.1234	4.9102	5.8316	5.8316	4.0805	4.7056	2.7156	2.4517	2.1189	3.0811	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.005	C1	C15	H16	116.340
H2	C1	H3	108.059	H2	C1	H4	108.059
H2	C1	C15	111.429	H3	C1	H4	106.663
H3	C1	C15	111.216	H4	C1	C15	111.216
C5	C9	H10	115.198	C5	C9	C11	127.403
H6	C5	H7	107.846	H6	C5	H8	107.846
H6	C5	C9	112.822	H7	C5	H8	106.678
H7	C5	C9	110.698	H8	C5	C9	110.698
C9	C11	H12	117.665	C9	C11	C13	127.042
H10	C9	C11	117.399	C11	C13	H14	118.031
C11	C13	C15	123.510	H12	C11	C13	115.293
C13	C15	H16	118.655	H14	C13	C15	118.459

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

using model chemistry: B3LYP/CEP-121G

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	-0.612
2	H	0.161
3	H	0.157
4	H	0.157
5	C	-0.567
6	H	0.154
7	H	0.157
8	H	0.157
9	C	-0.120
10	H	0.122
11	C	-0.037
12	H	0.117
13	C	-0.050
14	H	0.125
15	C	-0.053
16	H	0.132

	x	y	z	Total
	0.269	0.152	0.000	0.309
CHELPG
AIM
ESP

	x	y	z
x	9.430	-1.017	0.000
y	-1.017	19.083	0.000
z	0.000	0.000	6.500

<r²>	215.174
(<r²>)^1/2	14.669

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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