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	hartrees
Energy at 0K	-234.623176
Energy at 298.15K	-234.633010
Nuclear repulsion energy	213.486679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3111	13.78
2	A'	3171	3034	21.47
3	A'	3163	3026	2.96
4	A'	3153	3017	11.87
5	A'	3144	3008	16.72
6	A'	3133	2998	32.93
7	A'	3056	2923	20.85
8	A'	3024	2893	31.61
9	A'	1742	1667	24.34
10	A'	1687	1614	5.70
11	A'	1511	1445	5.76
12	A'	1473	1409	7.85
13	A'	1454	1391	3.96
14	A'	1417	1356	8.41
15	A'	1383	1323	11.04
16	A'	1342	1284	4.61
17	A'	1322	1265	0.40
18	A'	1290	1234	0.32
19	A'	1208	1156	5.24
20	A'	1111	1063	4.72
21	A'	1044	999	3.46
22	A'	958	917	2.16
23	A'	904	865	3.28
24	A'	572	547	3.36
25	A'	471	450	0.35
26	A'	307	294	0.64
27	A'	149	142	0.72
28	A"	3128	2992	31.26
29	A"	3045	2913	16.15
30	A"	1501	1436	8.55
31	A"	1293	1237	0.15
32	A"	1104	1056	1.46
33	A"	1054	1008	46.14
34	A"	991	948	10.98
35	A"	930	890	40.15
36	A"	883	844	1.97
37	A"	769	735	8.68
38	A"	640	612	1.38
39	A"	305	292	1.79
40	A"	236	226	0.49
41	A"	160	154	1.25
42	A"	114	109	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	-0.078	3.957	0.000
H2	1.406	2.855	0.000
C3	0.325	2.952	0.000
H4	-1.548	2.020	0.000
C5	-0.469	1.880	0.000
H6	1.078	0.365	0.000
C7	0.000	0.507	0.000
H8	-1.887	-0.373	0.000
C9	-0.813	-0.554	0.000
H10	-0.870	-2.480	0.869
H11	-0.870	-2.480	-0.869
C12	-0.407	-1.994	0.000
H13	1.284	-3.340	0.000
H14	1.571	-1.840	-0.883
H15	1.571	-1.840	0.883
C16	1.089	-2.266	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8483	1.0827	2.4321	2.1138	3.7733	3.4507	4.6933	4.5709	6.5438	6.5438	5.9601	7.4229	6.0916	6.0916	6.3313
H2	1.8483		1.0850	3.0699	2.1135	2.5114	2.7365	4.6116	4.0679	5.8651	5.8651	5.1769	6.1960	4.7804	4.7804	5.1307
C3	1.0827	1.0850		2.0926	1.3347	2.6944	2.4666	3.9943	3.6867	5.6299	5.6299	5.0001	6.3647	5.0299	5.0299	5.2737
H4	2.4321	3.0699	2.0926		1.0880	3.1037	2.1644	2.4170	2.6769	4.6330	4.6330	4.1725	6.0618	5.0406	5.0406	5.0318
C5	2.1138	2.1135	1.3347	1.0880		2.1651	1.4506	2.6622	2.4583	4.4638	4.4638	3.8742	5.5061	4.3336	4.3336	4.4287
H6	3.7733	2.5114	2.6944	3.1037	2.1651		1.0871	3.0556	2.1026	3.5560	3.5560	2.7877	3.7106	2.4262	2.4262	2.6310
C7	3.4507	2.7365	2.4666	2.1644	1.4506	1.0871		2.0826	1.3372	3.2306	3.2306	2.5341	4.0556	2.9594	2.9594	2.9791
H8	4.6933	4.6116	3.9943	2.4170	2.6622	3.0556	2.0826		1.0892	2.4956	2.4956	2.1944	4.3423	3.8587	3.8587	3.5266
C9	4.5709	4.0679	3.6867	2.6769	2.4583	2.1026	1.3372	1.0892		2.1136	2.1136	1.4957	3.4867	2.8491	2.8491	2.5586
H10	6.5438	5.8651	5.6299	4.6330	4.4638	3.5560	3.2306	2.4956	2.1136		1.7373	1.0977	2.4765	3.0719	2.5234	2.1534
H11	6.5438	5.8651	5.6299	4.6330	4.4638	3.5560	3.2306	2.4956	2.1136	1.7373		1.0977	2.4765	2.5234	3.0719	2.1534
C12	5.9601	5.1769	5.0001	4.1725	3.8742	2.7877	2.5341	2.1944	1.4957	1.0977	1.0977		2.1616	2.1720	2.1720	1.5207
H13	7.4229	6.1960	6.3647	6.0618	5.5061	3.7106	4.0556	4.3423	3.4867	2.4765	2.4765	2.1616		1.7638	1.7638	1.0915
H14	6.0916	4.7804	5.0299	5.0406	4.3336	2.4262	2.9594	3.8587	2.8491	3.0719	2.5234	2.1720	1.7638		1.7664	1.0926
H15	6.0916	4.7804	5.0299	5.0406	4.3336	2.4262	2.9594	3.8587	2.8491	2.5234	3.0719	2.1720	1.7638	1.7664		1.0926
C16	6.3313	5.1307	5.2737	5.0318	4.4287	2.6310	2.9791	3.5266	2.5586	2.1534	2.1534	1.5207	1.0915	1.0926	1.0926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.001	H1	C3	C5	121.611
H2	C3	C5	121.388	C3	C5	H4	119.140
C3	C5	C7	124.597	H4	C5	C7	116.264
C5	C7	H6	116.386	C5	C7	C9	123.670
H6	C7	C9	119.944	C7	C9	H8	117.896
C7	C9	C12	126.810	H8	C9	C12	115.295
C9	C12	H10	108.193	C9	C12	H11	108.193
C9	C12	C16	116.038	H10	C12	H11	104.619
H10	C12	C16	109.588	H11	C12	C16	109.588
C12	C16	H13	110.610	C12	C16	H14	111.381
C12	C16	H15	111.381	H13	C16	H14	107.717
H13	C16	H15	107.717	H14	C16	H15	107.871

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

using model chemistry: mPW1PW91/6-311G**

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	0.120
2	H	0.112
3	C	-0.223
4	H	0.102
5	C	-0.131
6	H	0.109
7	C	-0.101
8	H	0.105
9	C	-0.154
10	H	0.136
11	H	0.136
12	C	-0.224
13	H	0.125
14	H	0.130
15	H	0.130
16	C	-0.373

	x	y	z	Total
	-0.148	-0.749	0.000	0.764
CHELPG
AIM
ESP

	x	y	z
x	9.898	1.816	0.000
y	1.816	16.556	0.000
z	0.000	0.000	6.246

<r²>	247.867
(<r²>)^1/2	15.744

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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