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	hartrees
Energy at 0K	-233.226689
Energy at 298.15K	-233.236506
Nuclear repulsion energy	213.621979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3136	12.73
2	A'	3101	3038	1.27
3	A'	3091	3028	20.09
4	A'	3087	3024	33.39
5	A'	3075	3013	0.23
6	A'	3073	3011	21.71
7	A'	2986	2925	16.27
8	A'	2943	2883	25.56
9	A'	1720	1685	22.16
10	A'	1667	1633	4.16
11	A'	1486	1456	13.88
12	A'	1453	1423	12.59
13	A'	1435	1405	7.43
14	A'	1394	1366	16.86
15	A'	1359	1331	5.06
16	A'	1317	1290	4.96
17	A'	1299	1273	0.26
18	A'	1269	1244	3.48
19	A'	1218	1193	5.25
20	A'	1126	1103	6.84
21	A'	1038	1017	3.07
22	A'	956	937	6.94
23	A'	918	899	3.15
24	A'	572	560	5.62
25	A'	472	462	0.35
26	A'	315	308	0.23
27	A'	150	147	0.61
28	A"	3071	3008	21.98
29	A"	2971	2910	13.53
30	A"	1475	1445	13.13
31	A"	1256	1231	0.00
32	A"	1088	1066	0.76
33	A"	1026	1005	41.49
34	A"	964	944	20.58
35	A"	914	896	42.30
36	A"	875	857	5.25
37	A"	766	751	15.53
38	A"	634	621	0.74
39	A"	309	303	2.65
40	A"	241	236	0.14
41	A"	167	163	1.33
42	A"	124	121	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	0.035	3.956	0.000
H2	1.491	2.791	0.000
C3	0.402	2.927	0.000
H4	-1.518	2.036	0.000
C5	-0.429	1.870	0.000
H6	1.086	0.317	0.000
C7	0.000	0.495	0.000
H8	-1.929	-0.348	0.000
C9	-0.846	-0.554	0.000
H10	-0.913	-2.489	0.877
H11	-0.913	-2.489	-0.877
C12	-0.449	-1.987	0.000
H13	1.276	-3.311	0.000
H14	1.521	-1.785	-0.891
H15	1.521	-1.785	0.891
C16	1.045	-2.233	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8649	1.0935	2.4690	2.1374	3.7882	3.4616	4.7312	4.5956	6.5730	6.5730	5.9634	7.3729	5.9972	5.9972	6.2712
H2	1.8649		1.0969	3.1018	2.1296	2.5071	2.7380	4.6423	4.0809	5.8673	5.8673	5.1576	6.1065	4.6623	4.6623	5.0440
C3	1.0935	1.0969		2.1164	1.3446	2.6976	2.4647	4.0198	3.6979	5.6413	5.6413	4.9873	6.2987	4.9239	4.9239	5.1994
H4	2.4690	3.1018	2.1164		1.1011	3.1201	2.1628	2.4196	2.6758	4.6485	4.6485	4.1629	6.0329	4.9627	4.9627	4.9792
C5	2.1374	2.1296	1.3446	1.1011		2.1696	1.4403	2.6775	2.4596	4.4721	4.4721	3.8573	5.4543	4.2373	4.2373	4.3596
H6	3.7882	2.5071	2.6976	3.1201	2.1696		1.1008	3.0875	2.1197	3.5550	3.5550	2.7692	3.6334	2.3242	2.3242	2.5503
C7	3.4616	2.7380	2.4647	2.1628	1.4403	1.1008		2.1049	1.3477	3.2410	3.2410	2.5227	4.0143	2.8821	2.8821	2.9213
H8	4.7312	4.6423	4.0198	2.4196	2.6775	3.0875	2.1049		1.1019	2.5263	2.5263	2.2080	4.3641	3.8419	3.8419	3.5208
C9	4.5956	4.0809	3.6979	2.6758	2.4596	2.1197	1.3477	1.1019		2.1252	2.1252	1.4872	3.4790	2.8132	2.8132	2.5290
H10	6.5730	5.8673	5.6413	4.6485	4.4721	3.5550	3.2410	2.5263	2.1252		1.7547	1.1117	2.4970	3.0900	2.5338	2.1609
H11	6.5730	5.8673	5.6413	4.6485	4.4721	3.5550	3.2410	2.5263	2.1252	1.7547		1.1117	2.4970	2.5338	3.0900	2.1609
C12	5.9634	5.1576	4.9873	4.1629	3.8573	2.7692	2.5227	2.2080	1.4872	1.1117	1.1117		2.1743	2.1722	2.1722	1.5146
H13	7.3729	6.1065	6.2987	6.0329	5.4543	3.6334	4.0143	4.3641	3.4790	2.4970	2.4970	2.1743		1.7846	1.7846	1.1027
H14	5.9972	4.6623	4.9239	4.9627	4.2373	2.3242	2.8821	3.8419	2.8132	3.0900	2.5338	2.1722	1.7846		1.7824	1.1052
H15	5.9972	4.6623	4.9239	4.9627	4.2373	2.3242	2.8821	3.8419	2.8132	2.5338	3.0900	2.1722	1.7846	1.7824		1.1052
C16	6.2712	5.0440	5.1994	4.9792	4.3596	2.5503	2.9213	3.5208	2.5290	2.1609	2.1609	1.5146	1.1027	1.1052	1.1052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.739	H1	C3	C5	122.149
H2	C3	C5	121.111	C3	C5	H4	119.508
C3	C5	C7	124.480	H4	C5	C7	116.012
C5	C7	H6	116.625	C5	C7	C9	123.784
H6	C7	C9	119.591	C7	C9	H8	118.125
C7	C9	C12	125.633	H8	C9	C12	116.242
C9	C12	H10	108.857	C9	C12	H11	108.857
C9	C12	C16	114.805	H10	C12	H11	104.225
H10	C12	C16	109.780	H11	C12	C16	109.780
C12	C16	H13	111.373	C12	C16	H14	111.056
C12	C16	H15	111.056	H13	C16	H14	107.851
H13	C16	H15	107.851	H14	C16	H15	107.485

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: LSDA/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	H	0.148
2	H	0.146
3	C	-0.381
4	H	0.140
5	C	-0.082
6	H	0.134
7	C	-0.098
8	H	0.139
9	C	-0.132
10	H	0.178
11	H	0.178
12	C	-0.375
13	H	0.166
14	H	0.174
15	H	0.174
16	C	-0.509

	x	y	z	Total
	-0.172	-0.828	0.000	0.845
CHELPG
AIM
ESP

	x	y	z
x	9.518	1.917	0.000
y	1.917	16.223	0.000
z	0.000	0.000	5.126

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)