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	hartrees
Energy at 0K	-234.710772
Energy at 298.15K	-234.720599
HF Energy	-234.710772
Nuclear repulsion energy	212.959194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3114	14.13
2	A'	3149	3040	23.12
3	A'	3140	3031	3.50
4	A'	3129	3021	11.21
5	A'	3117	3009	15.83
6	A'	3099	2992	34.75
7	A'	3035	2930	21.54
8	A'	2998	2894	32.22
9	A'	1714	1654	26.23
10	A'	1667	1609	7.97
11	A'	1512	1460	5.62
12	A'	1477	1426	7.06
13	A'	1460	1409	2.99
14	A'	1420	1371	6.46
15	A'	1386	1338	13.38
16	A'	1347	1301	4.65
17	A'	1325	1279	0.22
18	A'	1300	1255	0.39
19	A'	1201	1159	5.67
20	A'	1091	1053	2.94
21	A'	1048	1011	3.59
22	A'	958	925	1.16
23	A'	886	856	3.30
24	A'	573	553	2.93
25	A'	473	457	0.33
26	A'	310	299	0.75
27	A'	151	146	0.67
28	A"	3096	2989	31.84
29	A"	3010	2906	16.00
30	A"	1504	1452	8.54
31	A"	1295	1250	0.36
32	A"	1108	1070	1.39
33	A"	1048	1012	43.89
34	A"	987	953	11.05
35	A"	930	897	41.21
36	A"	882	852	2.38
37	A"	770	744	7.51
38	A"	639	617	1.92
39	A"	301	290	1.85
40	A"	233	225	0.32
41	A"	161	156	1.29
42	A"	114	110	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-0.054	3.835	0.000
H2	1.355	2.752	0.000
C3	0.333	2.878	0.000
H4	-1.504	1.967	0.000
C5	-0.482	1.811	0.000
H6	1.019	0.370	0.000
C7	0.000	0.517	0.000
H8	-1.843	-0.352	0.000
C9	-0.826	-0.540	0.000
H10	-0.840	-2.443	0.875
H11	-0.840	-2.443	-0.875
C12	-0.412	-1.953	0.000
H13	1.302	-3.271	0.000
H14	1.557	-1.750	-0.874
H15	1.557	-1.750	0.874
C16	1.101	-2.198	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.7775	1.0325	2.3645	2.0684	3.6273	3.3185	4.5526	4.4424	6.3873	6.3873	5.7989	7.2343	5.8781	5.8781	6.1424
H2	1.7775		1.0301	2.9651	2.0640	2.4053	2.6138	4.4563	3.9487	5.7072	5.7072	5.0258	6.0232	4.5905	4.5905	4.9563
C3	1.0325	1.0301		2.0504	1.3421	2.5998	2.3842	3.8938	3.6087	5.5184	5.5184	4.8878	6.2247	4.8661	4.8661	5.1334
H4	2.3645	2.9651	2.0504		1.0340	2.9864	2.0894	2.3434	2.5973	4.5451	4.5451	4.0694	5.9425	4.8941	4.8941	4.9127
C5	2.0684	2.0640	1.3421	1.0340		2.0811	1.3812	2.5554	2.3763	4.3582	4.3582	3.7649	5.3863	4.1958	4.1958	4.3104
H6	3.6273	2.4053	2.5998	2.9864	2.0811		1.0300	2.9516	2.0572	3.4838	3.4838	2.7286	3.6522	2.3555	2.3555	2.5693
C7	3.3185	2.6138	2.3842	2.0894	1.3812	1.0300		2.0370	1.3411	3.1989	3.1989	2.5040	4.0055	2.8857	2.8857	2.9296
H8	4.5526	4.4563	3.8938	2.3434	2.5554	2.9516	2.0370		1.0343	2.4792	2.4792	2.1474	4.2908	3.7785	3.7785	3.4747
C9	4.4424	3.9487	3.6087	2.5973	2.3763	2.0572	1.3411	1.0343		2.0949	2.0949	1.4723	3.4619	2.8116	2.8116	2.5417
H10	6.3873	5.7072	5.5184	4.5451	4.3582	3.4838	3.1989	2.4792	2.0949		1.7510	1.0908	2.4573	3.0471	2.4949	2.1432
H11	6.3873	5.7072	5.5184	4.5451	4.3582	3.4838	3.1989	2.4792	2.0949	1.7510		1.0908	2.4573	2.4949	3.0471	2.1432
C12	5.7989	5.0258	4.8878	4.0694	3.7649	2.7286	2.5040	2.1474	1.4723	1.0908	1.0908		2.1620	2.1637	2.1637	1.5326
H13	7.2343	6.0232	6.2247	5.9425	5.3863	3.6522	4.0055	4.2908	3.4619	2.4573	2.4573	2.1620		1.7726	1.7726	1.0919
H14	5.8781	4.5905	4.8661	4.8941	4.1958	2.3555	2.8857	3.7785	2.8116	3.0471	2.4949	2.1637	1.7726		1.7477	1.0826
H15	5.8781	4.5905	4.8661	4.8941	4.1958	2.3555	2.8857	3.7785	2.8116	2.4949	3.0471	2.1637	1.7726	1.7477		1.0826
C16	6.1424	4.9563	5.1334	4.9127	4.3104	2.5693	2.9296	3.4747	2.5417	2.1432	2.1432	1.5326	1.0919	1.0826	1.0826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.036	H1	C3	C5	120.598
H2	C3	C5	120.365	C3	C5	H4	118.714
C3	C5	C7	122.199	H4	C5	C7	119.087
C5	C7	H6	118.610	C5	C7	C9	121.588
H6	C7	C9	119.802	C7	C9	H8	117.504
C7	C9	C12	125.688	H8	C9	C12	116.808
C9	C12	H10	108.726	C9	C12	H11	108.726
C9	C12	C16	115.514	H10	C12	H11	106.768
H10	C12	C16	108.383	H11	C12	C16	108.383
C12	C16	H13	109.792	C12	C16	H14	110.469
C12	C16	H15	110.469	H13	C16	H14	109.213
H13	C16	H15	109.213	H14	C16	H15	107.641

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

using model chemistry: B3LYP/TZVP

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	0.111
2	H	0.111
3	C	-0.277
4	H	0.109
5	C	-0.075
6	H	0.126
7	C	-0.085
8	H	0.117
9	C	-0.173
10	H	0.118
11	H	0.118
12	C	-0.186
13	H	0.126
14	H	0.122
15	H	0.122
16	C	-0.383

	x	y	z	Total
	-0.162	-0.795	0.000	0.811
CHELPG
AIM
ESP

	x	y	z
x	10.374	1.933	0.000
y	1.933	17.267	0.000
z	0.000	0.000	7.314

<r²>	250.137
(<r²>)^1/2	15.816

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

using model chemistry: B3LYP/TZVP

States and conformations

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