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	hartrees
Energy at 0K	-234.534973
Energy at 298.15K	-234.544747
Nuclear repulsion energy	212.781903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3117	16.36
2	A'	3176	3038	23.66
3	A'	3173	3035	4.94
4	A'	3158	3021	14.33
5	A'	3146	3010	19.07
6	A'	3139	3003	32.68
7	A'	3060	2928	20.65
8	A'	3020	2889	35.21
9	A'	1746	1670	20.69
10	A'	1694	1621	3.55
11	A'	1534	1467	5.23
12	A'	1497	1432	4.91
13	A'	1470	1407	1.92
14	A'	1435	1373	7.12
15	A'	1394	1333	16.03
16	A'	1350	1292	4.05
17	A'	1331	1274	0.57
18	A'	1300	1243	0.18
19	A'	1214	1161	4.85
20	A'	1111	1063	4.40
21	A'	1049	1004	2.97
22	A'	962	920	1.98
23	A'	904	865	2.61
24	A'	570	545	3.38
25	A'	468	448	0.37
26	A'	306	293	0.54
27	A'	149	142	0.69
28	A"	3135	2999	30.92
29	A"	3043	2911	19.86
30	A"	1524	1458	7.09
31	A"	1300	1244	0.06
32	A"	1109	1061	1.18
33	A"	1054	1008	37.18
34	A"	990	947	5.69
35	A"	918	878	41.45
36	A"	874	837	1.45
37	A"	770	737	8.22
38	A"	636	609	0.62
39	A"	307	293	1.75
40	A"	238	227	0.41
41	A"	160	153	0.91
42	A"	115	110	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-0.075	3.972	0.000
H2	1.411	2.869	0.000
C3	0.327	2.963	0.000
H4	-1.553	2.025	0.000
C5	-0.471	1.885	0.000
H6	1.081	0.369	0.000
C7	0.000	0.510	0.000
H8	-1.893	-0.378	0.000
C9	-0.816	-0.557	0.000
H10	-0.872	-2.491	0.871
H11	-0.872	-2.491	-0.871
C12	-0.409	-2.001	0.000
H13	1.288	-3.350	0.000
H14	1.575	-1.845	-0.886
H15	1.575	-1.845	0.886
C16	1.091	-2.273	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8508	1.0861	2.4436	2.1234	3.7840	3.4626	4.7143	4.5887	6.5696	6.5696	5.9819	7.4476	6.1110	6.1110	6.3526
H2	1.8508		1.0882	3.0814	2.1230	2.5220	2.7487	4.6326	4.0859	5.8904	5.8904	5.1988	6.2202	4.7994	4.7994	5.1516
C3	1.0861	1.0882		2.1003	1.3403	2.7015	2.4745	4.0112	3.7005	5.6514	5.6514	5.0179	6.3856	5.0457	5.0457	5.2911
H4	2.4436	3.0814	2.1003		1.0911	3.1112	2.1695	2.4272	2.6851	4.6496	4.6496	4.1853	6.0797	5.0542	5.0542	5.0461
C5	2.1234	2.1230	1.3403	1.0911		2.1696	1.4537	2.6734	2.4666	4.4803	4.4803	3.8868	5.5229	4.3457	4.3457	4.4419
H6	3.7840	2.5220	2.7015	3.1112	2.1696		1.0900	3.0664	2.1104	3.5704	3.5704	2.7990	3.7245	2.4351	2.4351	2.6414
C7	3.4626	2.7487	2.4745	2.1695	1.4537	1.0900		2.0912	1.3430	3.2441	3.2441	2.5440	4.0692	2.9683	2.9683	2.9891
H8	4.7143	4.6326	4.0112	2.4272	2.6734	3.0664	2.0912		1.0923	2.5037	2.5037	2.1992	4.3536	3.8683	3.8683	3.5354
C9	4.5887	4.0859	3.7005	2.6851	2.4666	2.1104	1.3430	1.0923		2.1221	2.1221	1.5002	3.4968	2.8563	2.8563	2.5655
H10	6.5696	5.8904	5.6514	4.6496	4.4803	3.5704	3.2441	2.5037	2.1221		1.7427	1.1014	2.4819	3.0803	2.5299	2.1586
H11	6.5696	5.8904	5.6514	4.6496	4.4803	3.5704	3.2441	2.5037	2.1221	1.7427		1.1014	2.4819	2.5299	3.0803	2.1586
C12	5.9819	5.1988	5.0179	4.1853	3.8868	2.7990	2.5440	2.1992	1.5002	1.1014	1.1014		2.1680	2.1782	2.1782	1.5250
H13	7.4476	6.2202	6.3856	6.0797	5.5229	3.7245	4.0692	4.3536	3.4968	2.4819	2.4819	2.1680		1.7696	1.7696	1.0951
H14	6.1110	4.7994	5.0457	5.0542	4.3457	2.4351	2.9683	3.8683	2.8563	3.0803	2.5299	2.1782	1.7696		1.7718	1.0959
H15	6.1110	4.7994	5.0457	5.0542	4.3457	2.4351	2.9683	3.8683	2.8563	2.5299	3.0803	2.1782	1.7696	1.7718		1.0959
C16	6.3526	5.1516	5.2911	5.0461	4.4419	2.6414	2.9891	3.5354	2.5655	2.1586	2.1586	1.5250	1.0951	1.0959	1.0959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.682	H1	C3	C5	121.764
H2	C3	C5	121.553	C3	C5	H4	119.143
C3	C5	C7	124.610	H4	C5	C7	116.246
C5	C7	H6	116.336	C5	C7	C9	123.709
H6	C7	C9	119.955	C7	C9	H8	117.979
C7	C9	C12	126.868	H8	C9	C12	115.153
C9	C12	H10	108.335	C9	C12	H11	108.335
C9	C12	C16	115.997	H10	C12	H11	104.578
H10	C12	C16	109.490	H11	C12	C16	109.490
C12	C16	H13	110.605	C12	C16	H14	111.362
C12	C16	H15	111.362	H13	C16	H14	107.740
H13	C16	H15	107.740	H14	C16	H15	107.872

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.165	0.166
2	H	0.162	0.172
3	C	-0.410	-0.419
4	H	0.152	0.135
5	C	-0.091	-0.079
6	H	0.152	0.146
7	C	-0.132	-0.130
8	H	0.151	0.113
9	C	-0.150	-0.220
10	H	0.176	0.015
11	H	0.176	0.015
12	C	-0.351	0.148
13	H	0.170	0.071
14	H	0.175	0.077
15	H	0.175	0.077
16	C	-0.520	-0.286

	x	y	z	Total
	-0.143	-0.700	0.000	0.715
CHELPG
AIM
ESP	-0.117	-0.669	0.000	0.680

<r²>	249.025
(<r²>)^1/2	15.781

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

using model chemistry: B3PW91/6-31G*

States and conformations

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