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	hartrees
Energy at 0K	-234.589986
Energy at 298.15K	-234.599855
Nuclear repulsion energy	212.894875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3131	12.06
2	A'	3186	3053	17.79
3	A'	3173	3041	2.43
4	A'	3164	3032	10.77
5	A'	3157	3026	17.18
6	A'	3145	3014	31.86
7	A'	3059	2931	21.57
8	A'	3030	2903	32.55
9	A'	1742	1669	29.25
10	A'	1684	1613	8.92
11	A'	1487	1425	5.23
12	A'	1457	1396	7.48
13	A'	1445	1385	4.31
14	A'	1403	1345	7.65
15	A'	1368	1311	10.36
16	A'	1334	1279	4.69
17	A'	1316	1261	0.26
18	A'	1284	1230	0.18
19	A'	1206	1156	4.10
20	A'	1115	1068	5.60
21	A'	1035	992	4.24
22	A'	955	915	1.52
23	A'	908	871	3.23
24	A'	572	549	3.42
25	A'	471	452	0.46
26	A'	308	295	0.75
27	A'	150	144	0.77
28	A"	3138	3007	27.91
29	A"	3056	2928	13.10
30	A"	1479	1417	7.98
31	A"	1280	1227	0.26
32	A"	1095	1049	1.65
33	A"	1044	1001	44.30
34	A"	988	947	10.68
35	A"	938	899	37.03
36	A"	884	847	2.11
37	A"	762	730	7.59
38	A"	641	614	1.77
39	A"	307	294	1.57
40	A"	241	231	0.14
41	A"	167	160	1.50
42	A"	120	115	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	-0.087	3.970	0.000
H2	1.408	2.866	0.000
C3	0.322	2.961	0.000
H4	-1.559	2.022	0.000
C5	-0.474	1.882	0.000
H6	1.083	0.367	0.000
C7	0.000	0.508	0.000
H8	-1.894	-0.380	0.000
C9	-0.814	-0.560	0.000
H10	-0.867	-2.489	0.872
H11	-0.867	-2.489	-0.872
C12	-0.404	-1.999	0.000
H13	1.292	-3.345	0.000
H14	1.577	-1.838	-0.888
H15	1.577	-1.838	0.888
C16	1.094	-2.266	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8586	1.0884	2.4415	2.1237	3.7877	3.4628	4.7100	4.5877	6.5635	6.5635	5.9775	7.4431	6.1060	6.1060	6.3467
H2	1.8586		1.0905	3.0847	2.1242	2.5193	2.7462	4.6301	4.0835	5.8828	5.8828	5.1916	6.2114	4.7895	4.7895	5.1415
C3	1.0884	1.0905		2.1022	1.3412	2.7032	2.4741	4.0089	3.6998	5.6457	5.6457	5.0132	6.3798	5.0390	5.0390	5.2839
H4	2.4415	3.0847	2.1022		1.0935	3.1173	2.1729	2.4248	2.6868	4.6457	4.6457	4.1837	6.0764	5.0513	5.0513	5.0421
C5	2.1237	2.1242	1.3412	1.0935		2.1724	1.4533	2.6702	2.4652	4.4738	4.4738	3.8817	5.5166	4.3393	4.3393	4.4344
H6	3.7877	2.5193	2.7032	3.1173	2.1724		1.0924	3.0697	2.1122	3.5669	3.5669	2.7952	3.7178	2.4278	2.4278	2.6336
C7	3.4628	2.7462	2.4741	2.1729	1.4533	1.0924		2.0918	1.3430	3.2393	3.2393	2.5397	4.0633	2.9626	2.9626	2.9820
H8	4.7100	4.6301	4.0089	2.4248	2.6702	3.0697	2.0918		1.0945	2.5025	2.5025	2.2008	4.3519	3.8679	3.8679	3.5335
C9	4.5877	4.0835	3.6998	2.6868	2.4652	2.1122	1.3430	1.0945		2.1175	2.1175	1.4969	3.4914	2.8529	2.8529	2.5598
H10	6.5635	5.8828	5.6457	4.6457	4.4738	3.5669	3.2393	2.5025	2.1175		1.7448	1.1023	2.4809	3.0814	2.5293	2.1579
H11	6.5635	5.8828	5.6457	4.6457	4.4738	3.5669	3.2393	2.5025	2.1175	1.7448		1.1023	2.4809	2.5293	3.0814	2.1579
C12	5.9775	5.1916	5.0132	4.1837	3.8817	2.7952	2.5397	2.2008	1.4969	1.1023	1.1023		2.1644	2.1765	2.1765	1.5213
H13	7.4431	6.2114	6.3798	6.0764	5.5166	3.7178	4.0633	4.3519	3.4914	2.4809	2.4809	2.1644		1.7719	1.7719	1.0964
H14	6.1060	4.7895	5.0390	5.0513	4.3393	2.4278	2.9626	3.8679	2.8529	3.0814	2.5293	2.1765	1.7719		1.7755	1.0976
H15	6.1060	4.7895	5.0390	5.0513	4.3393	2.4278	2.9626	3.8679	2.8529	2.5293	3.0814	2.1765	1.7719	1.7755		1.0976
C16	6.3467	5.1415	5.2839	5.0421	4.4344	2.6336	2.9820	3.5335	2.5598	2.1579	2.1579	1.5213	1.0964	1.0976	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.081	H1	C3	C5	121.525
H2	C3	C5	121.394	C3	C5	H4	119.052
C3	C5	C7	124.540	H4	C5	C7	116.408
C5	C7	H6	116.444	C5	C7	C9	123.620
H6	C7	C9	119.936	C7	C9	H8	117.860
C7	C9	C12	126.750	H8	C9	C12	115.390
C9	C12	H10	108.150	C9	C12	H11	108.150
C9	C12	C16	116.018	H10	C12	H11	104.633
H10	C12	C16	109.635	H11	C12	C16	109.635
C12	C16	H13	110.497	C12	C16	H14	111.389
C12	C16	H15	111.389	H13	C16	H14	107.726
H13	C16	H15	107.726	H14	C16	H15	107.953

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.464
2	H	-0.495
3	C	0.300
4	H	-0.689
5	C	1.040
6	H	-0.940
7	C	1.385
8	H	-0.742
9	C	0.319
10	H	-0.015
11	H	-0.015
12	C	0.111
13	H	-0.262
14	H	-0.018
15	H	-0.018
16	C	0.502

	x	y	z	Total
	-0.146	-0.839	0.000	0.851
CHELPG
AIM
ESP

	x	y	z
x	10.902	1.633	0.000
y	1.633	17.984	0.000
z	0.000	0.000	8.313

<r²>	249.171
(<r²>)^1/2	15.785

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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