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	hartrees
Energy at 0K	-234.509003
Energy at 298.15K	-234.518411
Nuclear repulsion energy	211.284872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3045	65.77
2	A'	3175	3037	4.65
3	A'	3162	3024	8.24
4	A'	3157	3020	23.56
5	A'	3150	3013	1.85
6	A'	3136	3000	6.16
7	A'	3047	2915	32.09
8	A'	3042	2910	43.60
9	A'	1747	1671	5.09
10	A'	1701	1627	5.11
11	A'	1491	1427	12.80
12	A'	1485	1421	18.82
13	A'	1441	1378	6.39
14	A'	1410	1349	2.37
15	A'	1402	1341	3.95
16	A'	1333	1275	1.39
17	A'	1302	1245	1.74
18	A'	1271	1216	1.12
19	A'	1182	1131	0.06
20	A'	1113	1065	0.01
21	A'	1052	1006	0.40
22	A'	937	896	38.52
23	A'	934	894	0.84
24	A'	595	569	5.73
25	A'	466	445	0.28
26	A'	312	299	2.15
27	A'	147	141	0.47
28	A"	3102	2967	17.09
29	A"	3100	2965	16.01
30	A"	1478	1414	9.61
31	A"	1476	1412	6.25
32	A"	1056	1011	0.27
33	A"	1049	1004	2.36
34	A"	1021	977	20.76
35	A"	974	932	20.60
36	A"	845	808	12.78
37	A"	725	693	20.18
38	A"	443	424	4.39
39	A"	213	204	0.00
40	A"	200	191	1.36
41	A"	120	115	0.05
42	A"	102	97	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	2.965	0.000
H2	1.344	2.767	0.000
H3	0.037	3.577	0.878
H4	0.037	3.577	-0.878
C5	1.054	-2.492	0.000
H6	1.779	-1.678	0.000
H7	1.253	-3.117	-0.878
H8	1.253	-3.117	0.878
C9	-0.363	-2.017	0.000
H10	-1.115	-2.803	0.000
C11	-0.804	-0.747	0.000
H12	-1.881	-0.589	0.000
C13	0.000	0.462	0.000
H14	1.083	0.359	0.000
C15	-0.521	1.699	0.000
H16	-1.606	1.805	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0925	1.0956	1.0956	5.5127	4.8818	6.2225	6.2225	5.0219	5.9319	3.8638	4.1538	2.5170	2.7300	1.4920	2.2052
H2	1.0925		1.7711	1.7711	5.2665	4.4656	5.9490	5.9490	5.0792	6.0886	4.1180	4.6541	2.6677	2.4219	2.1486	3.1027
H3	1.0956	1.7711		1.7559	6.2163	5.6057	7.0264	6.8036	5.6772	6.5431	4.4920	4.6700	3.2368	3.4965	2.1469	2.5715
H4	1.0956	1.7711	1.7559		6.2163	5.6057	6.8036	7.0264	5.6772	6.5431	4.4920	4.6700	3.2368	3.4965	2.1469	2.5715
C5	5.5127	5.2665	6.2163	6.2163		1.0903	1.0954	1.0954	1.4943	2.1914	2.5486	3.4976	3.1365	2.8508	4.4774	5.0531
H6	4.8818	4.4656	5.6057	5.6057	1.0903		1.7658	1.7658	2.1688	3.1055	2.7454	3.8185	2.7830	2.1522	4.0860	4.8564
H7	6.2225	5.9490	7.0264	6.8036	1.0954	1.7658		1.7554	2.1421	2.5445	3.2578	4.1202	3.8919	3.5885	5.2066	5.7583
H8	6.2225	5.9490	6.8036	7.0264	1.0954	1.7658	1.7554		2.1421	2.5445	3.2578	4.1202	3.8919	3.5885	5.2066	5.7583
C9	5.0219	5.0792	5.6772	5.6772	1.4943	2.1688	2.1421	2.1421		1.0880	1.3445	2.0841	2.5059	2.7814	3.7199	4.0188
H10	5.9319	6.0886	6.5431	6.5431	2.1914	3.1055	2.5445	2.5445	1.0880		2.0797	2.3427	3.4507	3.8511	4.5417	4.6339
C11	3.8638	4.1180	4.4920	4.4920	2.5486	2.7454	3.2578	3.2578	1.3445	2.0797		1.0887	1.4519	2.1869	2.4626	2.6747
H12	4.1538	4.6541	4.6700	4.6700	3.4976	3.8185	4.1202	4.1202	2.0841	2.3427	1.0887		2.1547	3.1118	2.6621	2.4095
C13	2.5170	2.6677	3.2368	3.2368	3.1365	2.7830	3.8919	3.8919	2.5059	3.4507	1.4519	2.1547		1.0880	1.3423	2.0930
H14	2.7300	2.4219	3.4965	3.4965	2.8508	2.1522	3.5885	3.5885	2.7814	3.8511	2.1869	3.1118	1.0880		2.0904	3.0529
C15	1.4920	2.1486	2.1469	2.1469	4.4774	4.0860	5.2066	5.2066	3.7199	4.5417	2.4626	2.6621	1.3423	2.0904		1.0901
H16	2.2052	3.1027	2.5715	2.5715	5.0531	4.8564	5.7583	5.7583	4.0188	4.6339	2.6747	2.4095	2.0930	3.0529	1.0901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.176	C1	C15	H16	116.452
H2	C1	H3	108.076	H2	C1	H4	108.076
H2	C1	C15	111.544	H3	C1	H4	106.513
H3	C1	C15	111.211	H4	C1	C15	111.211
C5	C9	H10	115.220	C5	C9	C11	127.658
H6	C5	H7	107.776	H6	C5	H8	107.776
H6	C5	C9	113.171	H7	C5	H8	106.491
H7	C5	C9	110.672	H8	C5	C9	110.672
C9	C11	H12	117.472	C9	C11	C13	127.257
H10	C9	C11	117.122	C11	C13	H14	118.151
C11	C13	C15	123.560	H12	C11	C13	115.271
C13	C15	H16	118.372	H14	C13	C15	118.289

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

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

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	-0.772
2	H	0.160
3	H	0.168
4	H	0.168
5	C	-0.700
6	H	0.151
7	H	0.169
8	H	0.169
9	C	-0.092
10	H	0.140
11	C	-0.031
12	H	0.129
13	C	-0.000
14	H	0.122
15	C	0.081
16	H	0.138

	x	y	z	Total
	0.283	0.175	0.000	0.333
CHELPG
AIM
ESP

	x	y	z
x	9.674	-1.373	0.000
y	-1.373	18.685	0.000
z	0.000	0.000	7.454

<r²>	260.008
(<r²>)^1/2	16.125

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

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

States and conformations

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