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	hartrees
Energy at 0K	-233.347084
Energy at 298.15K	-233.356957
Nuclear repulsion energy	212.451423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3126	16.52
2	A'	3171	3059	19.67
3	A'	3157	3046	3.73
4	A'	3144	3034	9.30
5	A'	3132	3022	14.46
6	A'	3119	3009	31.01
7	A'	3054	2947	15.99
8	A'	3019	2913	24.72
9	A'	1717	1657	15.03
10	A'	1680	1621	4.23
11	A'	1572	1517	6.83
12	A'	1535	1481	5.60
13	A'	1505	1452	2.38
14	A'	1460	1408	8.27
15	A'	1407	1357	10.19
16	A'	1383	1335	4.43
17	A'	1360	1312	0.36
18	A'	1334	1287	2.87
19	A'	1213	1171	7.13
20	A'	1091	1052	0.30
21	A'	1069	1031	2.35
22	A'	975	940	2.48
23	A'	880	850	2.81
24	A'	578	558	3.57
25	A'	485	468	0.21
26	A'	318	307	0.36
27	A'	155	149	0.56
28	A"	3119	3010	29.23
29	A"	3035	2929	15.04
30	A"	1567	1512	7.30
31	A"	1336	1289	0.00
32	A"	1140	1100	0.82
33	A"	1061	1024	44.36
34	A"	1000	965	16.39
35	A"	950	916	44.92
36	A"	895	864	1.65
37	A"	790	762	11.68
38	A"	642	619	1.34
39	A"	302	291	2.04
40	A"	233	225	0.59
41	A"	159	153	1.18
42	A"	108	105	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	-0.007	3.970	0.000
H2	1.451	2.837	0.000
C3	0.371	2.954	0.000
H4	-1.527	2.050	0.000
C5	-0.449	1.895	0.000
H6	1.076	0.348	0.000
C7	0.000	0.505	0.000
H8	-1.909	-0.357	0.000
C9	-0.834	-0.545	0.000
H10	-0.895	-2.489	0.878
H11	-0.895	-2.489	-0.878
C12	-0.441	-2.006	0.000
H13	1.271	-3.352	0.000
H14	1.548	-1.842	-0.889
H15	1.548	-1.842	0.889
C16	1.077	-2.275	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8467	1.0842	2.4493	2.1224	3.7810	3.4657	4.7271	4.5911	6.5796	6.5796	5.9919	7.4334	6.0819	6.0819	6.3384
H2	1.8467		1.0864	3.0796	2.1202	2.5168	2.7463	4.6353	4.0817	5.8858	5.8858	5.1988	6.1916	4.7630	4.7630	5.1249
C3	1.0842	1.0864		2.1019	1.3394	2.7001	2.4773	4.0201	3.7013	5.6575	5.6575	5.0259	6.3704	5.0177	5.0177	5.2763
H4	2.4493	3.0796	2.1019		1.0890	3.1095	2.1718	2.4370	2.6857	4.6660	4.6660	4.1980	6.0831	5.0385	5.0385	5.0474
C5	2.1224	2.1202	1.3394	1.0890		2.1718	1.4604	2.6837	2.4703	4.4933	4.4933	3.9002	5.5214	4.3286	4.3286	4.4395
H6	3.7810	2.5168	2.7001	3.1095	2.1718		1.0874	3.0667	2.1089	3.5648	3.5648	2.8002	3.7053	2.4098	2.4098	2.6225
C7	3.4657	2.7463	2.4773	2.1718	1.4604	1.0874		2.0942	1.3413	3.2462	3.2462	2.5489	4.0610	2.9484	2.9484	2.9807
H8	4.7271	4.6353	4.0201	2.4370	2.6837	3.0667	2.0942		1.0904	2.5185	2.5185	2.2068	4.3677	3.8656	3.8656	3.5480
C9	4.5911	4.0817	3.7013	2.6857	2.4703	2.1089	1.3413	1.0904		2.1340	2.1340	1.5123	3.5085	2.8544	2.8544	2.5774
H10	6.5796	5.8858	5.6575	4.6660	4.4933	3.5648	3.2462	2.5185	2.1340		1.7561	1.1006	2.4915	3.0844	2.5281	2.1696
H11	6.5796	5.8858	5.6575	4.6660	4.4933	3.5648	3.2462	2.5185	2.1340	1.7561		1.1006	2.4915	2.5281	3.0844	2.1696
C12	5.9919	5.1988	5.0259	4.1980	3.9002	2.8002	2.5489	2.2068	1.5123	1.1006	1.1006		2.1780	2.1852	2.1852	1.5417
H13	7.4334	6.1916	6.3704	6.0831	5.5214	3.7053	4.0610	4.3677	3.5085	2.4915	2.4915	2.1780		1.7746	1.7746	1.0950
H14	6.0819	4.7630	5.0177	5.0385	4.3286	2.4098	2.9484	3.8656	2.8544	3.0844	2.5281	2.1852	1.7746		1.7778	1.0953
H15	6.0819	4.7630	5.0177	5.0385	4.3286	2.4098	2.9484	3.8656	2.8544	2.5281	3.0844	2.1852	1.7746	1.7778		1.0953
C16	6.3384	5.1249	5.2763	5.0474	4.4395	2.6225	2.9807	3.5480	2.5774	2.1696	2.1696	1.5417	1.0950	1.0953	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.595	H1	C3	C5	121.906
H2	C3	C5	121.499	C3	C5	H4	119.529
C3	C5	C7	124.398	H4	C5	C7	116.074
C5	C7	H6	116.187	C5	C7	C9	123.640
H6	C7	C9	120.173	C7	C9	H8	118.536
C7	C9	C12	126.460	H8	C9	C12	115.004
C9	C12	H10	108.487	C9	C12	H11	108.487
C9	C12	C16	115.117	H10	C12	H11	105.838
H10	C12	C16	109.253	H11	C12	C16	109.253
C12	C16	H13	110.237	C12	C16	H14	110.784
C12	C16	H15	110.784	H13	C16	H14	108.230
H13	C16	H15	108.230	H14	C16	H15	108.490

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

using model chemistry: B3LYP/3-21G

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	0.185
2	H	0.180
3	C	-0.378
4	H	0.181
5	C	-0.184
6	H	0.182
7	C	-0.195
8	H	0.178
9	C	-0.144
10	H	0.204
11	H	0.204
12	C	-0.432
13	H	0.190
14	H	0.194
15	H	0.194
16	C	-0.559

	x	y	z	Total
	-0.121	-0.645	0.000	0.657
CHELPG
AIM
ESP

	x	y	z
x	8.849	1.886	0.000
y	1.886	15.002	0.000
z	0.000	0.000	4.519

<r²>	249.335
(<r²>)^1/2	15.790

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

using model chemistry: B3LYP/3-21G

States and conformations

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