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	hartrees
Energy at 0K	-234.718174
Energy at 298.15K	-234.728001
HF Energy	-234.718174
Nuclear repulsion energy	213.173710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3114	12.40
2	A'	3142	3039	20.77
3	A'	3134	3032	3.48
4	A'	3123	3022	9.68
5	A'	3112	3011	15.56
6	A'	3092	2991	33.28
7	A'	3029	2931	21.66
8	A'	2990	2893	31.83
9	A'	1710	1654	29.03
10	A'	1663	1609	8.81
11	A'	1508	1459	5.07
12	A'	1473	1426	6.92
13	A'	1458	1411	2.86
14	A'	1416	1370	4.82
15	A'	1383	1338	14.20
16	A'	1343	1299	4.55
17	A'	1321	1278	0.16
18	A'	1296	1254	0.23
19	A'	1199	1160	4.76
20	A'	1091	1056	3.15
21	A'	1044	1010	4.17
22	A'	957	926	0.70
23	A'	886	857	3.38
24	A'	572	553	3.05
25	A'	471	456	0.43
26	A'	309	299	0.78
27	A'	150	145	0.71
28	A"	3088	2987	29.27
29	A"	3001	2903	14.33
30	A"	1500	1452	7.29
31	A"	1292	1250	0.26
32	A"	1107	1071	1.38
33	A"	1049	1015	41.08
34	A"	988	956	10.92
35	A"	932	902	36.28
36	A"	884	855	2.17
37	A"	768	743	7.18
38	A"	641	620	1.77
39	A"	300	290	1.52
40	A"	231	223	0.17
41	A"	162	157	1.33
42	A"	113	110	0.36

Atom	x (Å)	y (Å)	z (Å)
H1	-0.083	3.964	0.000
H2	1.400	2.870	0.000
C3	0.320	2.961	0.000
H4	-1.550	2.021	0.000
C5	-0.473	1.888	0.000
H6	1.077	0.378	0.000
C7	0.000	0.510	0.000
H8	-1.884	-0.378	0.000
C9	-0.811	-0.552	0.000
H10	-0.869	-2.481	0.868
H11	-0.869	-2.481	-0.868
C12	-0.407	-1.999	0.000
H13	1.280	-3.353	0.000
H14	1.578	-1.858	-0.882
H15	1.578	-1.858	0.882
C16	1.094	-2.279	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8423	1.0812	2.4350	2.1130	3.7692	3.4554	4.7013	4.5744	6.5504	6.5504	5.9716	7.4427	6.1179	6.1179	6.3527
H2	1.8423		1.0834	3.0697	2.1145	2.5133	2.7442	4.6189	4.0738	5.8763	5.8763	5.1932	6.2240	4.8126	4.8126	5.1578
C3	1.0812	1.0834		2.0931	1.3343	2.6916	2.4718	4.0009	3.6902	5.6371	5.6371	5.0124	6.3861	5.0573	5.0573	5.2962
H4	2.4350	3.0697	2.0931		1.0858	3.0987	2.1650	2.4225	2.6772	4.6351	4.6351	4.1790	6.0736	5.0605	5.0605	5.0477
C5	2.1130	2.1145	1.3343	1.0858		2.1634	1.4566	2.6694	2.4628	4.4712	4.4712	3.8867	5.5256	4.3600	4.3600	4.4510
H6	3.7692	2.5133	2.6916	3.0987	2.1634		1.0848	3.0556	2.1039	3.5651	3.5651	2.8016	3.7360	2.4547	2.4547	2.6564
C7	3.4554	2.7442	2.4718	2.1650	1.4566	1.0848		2.0827	1.3358	3.2329	3.2329	2.5412	4.0691	2.9787	2.9787	2.9953
H8	4.7013	4.6189	4.0009	2.4225	2.6694	3.0556	2.0827		1.0873	2.4908	2.4908	2.1921	4.3425	3.8667	3.8667	3.5326
C9	4.5744	4.0738	3.6902	2.6772	2.4628	2.1039	1.3358	1.0873		2.1160	2.1160	1.5018	3.4950	2.8615	2.8615	2.5708
H10	6.5504	5.8763	5.6371	4.6351	4.4712	3.5651	3.2329	2.4908	2.1160		1.7369	1.0953	2.4764	3.0725	2.5252	2.1559
H11	6.5504	5.8763	5.6371	4.6351	4.4712	3.5651	3.2329	2.4908	2.1160	1.7369		1.0953	2.4764	2.5252	3.0725	2.1559
C12	5.9716	5.1932	5.0124	4.1790	3.8867	2.8016	2.5412	2.1921	1.5018	1.0953	1.0953		2.1635	2.1771	2.1771	1.5272
H13	7.4427	6.2240	6.3861	6.0736	5.5256	3.7360	4.0691	4.3425	3.4950	2.4764	2.4764	2.1635		1.7613	1.7613	1.0901
H14	6.1179	4.8126	5.0573	5.0605	4.3600	2.4547	2.9787	3.8667	2.8615	3.0725	2.5252	2.1771	1.7613		1.7638	1.0906
H15	6.1179	4.8126	5.0573	5.0605	4.3600	2.4547	2.9787	3.8667	2.8615	2.5252	3.0725	2.1771	1.7613	1.7638		1.0906
C16	6.3527	5.1578	5.2962	5.0477	4.4510	2.6564	2.9953	3.5326	2.5708	2.1559	2.1559	1.5272	1.0901	1.0906	1.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.668	H1	C3	C5	121.676
H2	C3	C5	121.656	C3	C5	H4	119.389
C3	C5	C7	124.611	H4	C5	C7	116.000
C5	C7	H6	115.927	C5	C7	C9	123.705
H6	C7	C9	120.368	C7	C9	H8	118.170
C7	C9	C12	127.065	H8	C9	C12	114.764
C9	C12	H10	108.108	C9	C12	H11	108.108
C9	C12	C16	116.143	H10	C12	H11	104.917
H10	C12	C16	109.484	H11	C12	C16	109.484
C12	C16	H13	110.390	C12	C16	H14	111.444
C12	C16	H15	111.444	H13	C16	H14	107.740
H13	C16	H15	107.740	H14	C16	H15	107.922

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.317
2	H	0.154
3	C	-0.905
4	H	0.160
5	C	-0.078
6	H	0.042
7	C	0.457
8	H	0.161
9	C	-0.554
10	H	0.178
11	H	0.178
12	C	0.002
13	H	0.115
14	H	0.194
15	H	0.194
16	C	-0.614

	x	y	z	Total
	-0.148	-0.830	0.000	0.844
CHELPG
AIM
ESP

	x	y	z
x	10.981	1.602	0.000
y	1.602	18.046	0.000
z	0.000	0.000	8.364

<r²>	249.681
(<r²>)^1/2	15.801

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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