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	hartrees
Energy at 0K	-234.577992
Energy at 298.15K	-234.587679
Nuclear repulsion energy	211.671063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3133	17.19
2	A'	3065	3055	28.43
3	A'	3060	3051	4.98
4	A'	3044	3035	12.67
5	A'	3033	3024	17.16
6	A'	3018	3009	35.94
7	A'	2962	2953	23.55
8	A'	2914	2905	34.17
9	A'	1643	1638	24.96
10	A'	1607	1602	5.86
11	A'	1475	1471	4.80
12	A'	1437	1433	6.89
13	A'	1423	1419	3.23
14	A'	1380	1376	3.69
15	A'	1343	1339	16.26
16	A'	1311	1307	4.68
17	A'	1289	1286	0.15
18	A'	1267	1263	0.32
19	A'	1169	1165	4.37
20	A'	1053	1050	2.97
21	A'	1020	1017	4.09
22	A'	934	931	0.67
23	A'	855	852	3.74
24	A'	557	556	3.06
25	A'	461	460	0.39
26	A'	301	300	0.64
27	A'	148	147	0.66
28	A"	3015	3006	32.98
29	A"	2919	2910	18.31
30	A"	1467	1463	6.26
31	A"	1258	1254	0.21
32	A"	1074	1071	0.86
33	A"	1020	1016	39.10
34	A"	956	953	6.14
35	A"	888	885	32.08
36	A"	853	851	2.59
37	A"	749	746	6.77
38	A"	623	621	1.21
39	A"	294	294	1.52
40	A"	229	229	0.15
41	A"	159	159	1.01
42	A"	114	114	0.36

Atom	x (Å)	y (Å)	z (Å)
H1	-0.074	3.992	0.000
H2	1.418	2.891	0.000
C3	0.332	2.983	0.000
H4	-1.550	2.042	0.000
C5	-0.466	1.900	0.000
H6	1.082	0.379	0.000
C7	0.000	0.520	0.000
H8	-1.896	-0.374	0.000
C9	-0.817	-0.552	0.000
H10	-0.886	-2.493	0.871
H11	-0.886	-2.493	-0.871
C12	-0.416	-2.007	0.000
H13	1.266	-3.390	0.000
H14	1.585	-1.890	-0.887
H15	1.585	-1.890	0.887
C16	1.092	-2.307	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8538	1.0871	2.4451	2.1283	3.7936	3.4721	4.7303	4.6045	6.5935	6.5935	6.0082	7.5020	6.1753	6.1753	6.4058
H2	1.8538		1.0895	3.0867	2.1289	2.5350	2.7626	4.6520	4.1053	5.9213	5.9213	5.2301	6.2829	4.8658	4.8658	5.2087
C3	1.0871	1.0895		2.1042	1.3459	2.7106	2.4853	4.0292	3.7179	5.6779	5.6779	5.0459	6.4411	5.1094	5.1094	5.3448
H4	2.4451	3.0867	2.1042		1.0930	3.1137	2.1719	2.4404	2.6962	4.6659	4.6659	4.2046	6.1182	5.1065	5.1065	5.0886
C5	2.1283	2.1289	1.3459	1.0930		2.1706	1.4559	2.6857	2.4773	4.4984	4.4984	3.9068	5.5658	4.3996	4.3996	4.4861
H6	3.7936	2.5350	2.7106	3.1137	2.1706		1.0917	3.0718	2.1151	3.5892	3.5892	2.8169	3.7729	2.4872	2.4872	2.6858
C7	3.4721	2.7626	2.4853	2.1719	1.4559	1.0917		2.0960	1.3484	3.2599	3.2599	2.5611	4.1100	3.0182	3.0182	3.0310
H8	4.7303	4.6520	4.0292	2.4404	2.6857	3.0718	2.0960		1.0939	2.5045	2.5045	2.2039	4.3696	3.8992	3.8992	3.5587
C9	4.6045	4.1053	3.7179	2.6962	2.4773	2.1151	1.3484	1.0939		2.1286	2.1286	1.5084	3.5195	2.8887	2.8887	2.5925
H10	6.5935	5.9213	5.6779	4.6659	4.4984	3.5892	3.2599	2.5045	2.1286		1.7429	1.1033	2.4886	3.0923	2.5438	2.1692
H11	6.5935	5.9213	5.6779	4.6659	4.4984	3.5892	3.2599	2.5045	2.1286	1.7429		1.1033	2.4886	2.5438	3.0923	2.1692
C12	6.0082	5.2301	5.0459	4.2046	3.9068	2.8169	2.5611	2.2039	1.5084	1.1033	1.1033		2.1774	2.1920	2.1920	1.5374
H13	7.5020	6.2829	6.4411	6.1182	5.5658	3.7729	4.1100	4.3696	3.5195	2.4886	2.4886	2.1774		1.7713	1.7713	1.0965
H14	6.1753	4.8658	5.1094	5.1065	4.3996	2.4872	3.0182	3.8992	2.8887	3.0923	2.5438	2.1920	1.7713		1.7735	1.0972
H15	6.1753	4.8658	5.1094	5.1065	4.3996	2.4872	3.0182	3.8992	2.8887	2.5438	3.0923	2.1920	1.7713	1.7735		1.0972
C16	6.4058	5.2087	5.3448	5.0886	4.4861	2.6858	3.0310	3.5587	2.5925	2.1692	2.1692	1.5374	1.0965	1.0972	1.0972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.791	H1	C3	C5	121.677
H2	C3	C5	121.531	C3	C5	H4	118.896
C3	C5	C7	124.957	H4	C5	C7	116.147
C5	C7	H6	116.126	C5	C7	C9	124.061
H6	C7	C9	119.813	C7	C9	H8	117.862
C7	C9	C12	127.317	H8	C9	C12	114.821
C9	C12	H10	108.183	C9	C12	H11	108.183
C9	C12	C16	116.676	H10	C12	H11	104.353
H10	C12	C16	109.367	H11	C12	C16	109.367
C12	C16	H13	110.399	C12	C16	H14	111.519
C12	C16	H15	111.519	H13	C16	H14	107.696
H13	C16	H15	107.696	H14	C16	H15	107.842

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

using model chemistry: BLYP/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	0.095
2	H	0.088
3	C	-0.267
4	H	0.084
5	C	-0.029
6	H	0.082
7	C	-0.070
8	H	0.083
9	C	-0.105
10	H	0.081
11	H	0.081
12	C	-0.108
13	H	0.087
14	H	0.090
15	H	0.090
16	C	-0.283

	x	y	z	Total
	-0.155	-0.807	0.000	0.822
CHELPG
AIM
ESP

<r²>	253.335
(<r²>)^1/2	15.916

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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