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	hartrees
Energy at 0K	-233.262825
Energy at 298.15K	-233.272372
Nuclear repulsion energy	210.973722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3057	56.10
2	A'	3171	3048	2.46
3	A'	3153	3030	11.59
4	A'	3151	3028	8.45
5	A'	3140	3018	1.64
6	A'	3124	3002	6.09
7	A'	3041	2923	23.43
8	A'	3035	2918	30.79
9	A'	1728	1661	1.70
10	A'	1693	1627	3.44
11	A'	1550	1490	11.47
12	A'	1546	1486	16.87
13	A'	1471	1414	3.41
14	A'	1459	1402	15.08
15	A'	1457	1401	0.74
16	A'	1375	1322	0.90
17	A'	1354	1302	0.87
18	A'	1315	1264	1.25
19	A'	1196	1150	2.07
20	A'	1116	1073	1.44
21	A'	1068	1026	1.80
22	A'	959	922	26.80
23	A'	926	890	11.16
24	A'	618	594	6.42
25	A'	477	459	0.14
26	A'	331	318	2.07
27	A'	156	150	0.51
28	A"	3086	2966	19.02
29	A"	3084	2965	17.15
30	A"	1545	1485	11.84
31	A"	1541	1481	8.35
32	A"	1099	1057	1.66
33	A"	1093	1050	0.02
34	A"	1039	998	22.26
35	A"	993	954	27.02
36	A"	866	832	17.33
37	A"	735	707	25.50
38	A"	446	429	6.75
39	A"	209	201	0.00
40	A"	198	190	1.62
41	A"	129	124	0.00
42	A"	105	101	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	2.959	0.000
H2	1.389	2.730	0.000
H3	0.095	3.574	0.884
H4	0.095	3.574	-0.884
C5	1.034	-2.490	0.000
H6	1.748	-1.662	0.000
H7	1.232	-3.112	-0.884
H8	1.232	-3.112	0.884
C9	-0.395	-2.016	0.000
H10	-1.143	-2.808	0.000
C11	-0.824	-0.743	0.000
H12	-1.900	-0.566	0.000
C13	0.000	0.458	0.000
H14	1.081	0.333	0.000
C15	-0.506	1.701	0.000
H16	-1.589	1.833	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0957	1.0993	1.0993	5.4959	4.8379	6.2034	6.2034	5.0261	5.9489	3.8737	4.1648	2.5214	2.7351	1.5031	2.2136
H2	1.0957		1.7794	1.7794	5.2321	4.4073	5.9113	5.9113	5.0705	6.0893	4.1180	4.6566	2.6633	2.4170	2.1559	3.1096
H3	1.0993	1.7794		1.7683	6.1989	5.5613	7.0086	6.7820	5.6804	6.5601	4.5006	4.6798	3.2402	3.5008	2.1558	2.5779
H4	1.0993	1.7794	1.7683		6.1989	5.5613	6.7820	7.0086	5.6804	6.5601	4.5006	4.6798	3.2402	3.5008	2.1558	2.5779
C5	5.4959	5.2321	6.1989	6.1989		1.0933	1.0992	1.0992	1.5049	2.1997	2.5505	3.5081	3.1236	2.8231	4.4650	5.0562
H6	4.8379	4.4073	5.5613	5.5613	1.0933		1.7751	1.7751	2.1719	3.1097	2.7320	3.8093	2.7479	2.1037	4.0491	4.8325
H7	6.2034	5.9113	7.0086	6.7820	1.0992	1.7751		1.7678	2.1515	2.5523	3.2598	4.1321	3.8789	3.5601	5.1937	5.7617
H8	6.2034	5.9113	6.7820	7.0086	1.0992	1.7751	1.7678		2.1515	2.5523	3.2598	4.1321	3.8789	3.5601	5.1937	5.7617
C9	5.0261	5.0705	5.6804	5.6804	1.5049	2.1719	2.1515	2.1515		1.0891	1.3442	2.0901	2.5053	2.7744	3.7193	4.0304
H10	5.9489	6.0893	6.5601	6.5601	2.1997	3.1097	2.5523	2.5523	1.0891		2.0896	2.3659	3.4597	3.8485	4.5539	4.6623
C11	3.8737	4.1180	4.5006	4.5006	2.5505	2.7320	3.2598	3.2598	1.3442	2.0896		1.0901	1.4561	2.1882	2.4646	2.6868
H12	4.1648	4.6566	4.6798	4.6798	3.5081	3.8093	4.1321	4.1321	2.0901	2.3659	1.0901		2.1585	3.1140	2.6621	2.4196
C13	2.5214	2.6633	3.2402	3.2402	3.1236	2.7479	3.8789	3.8789	2.5053	3.4597	1.4561	2.1585		1.0885	1.3426	2.1013
H14	2.7351	2.4170	3.5008	3.5008	2.8231	2.1037	3.5601	3.5601	2.7744	3.8485	2.1882	3.1140	1.0885		2.0956	3.0626
C15	1.5031	2.1559	2.1558	2.1558	4.4650	4.0491	5.1937	5.1937	3.7193	4.5539	2.4646	2.6621	1.3426	2.0956		1.0908
H16	2.2136	3.1096	2.5779	2.5779	5.0562	4.8325	5.7617	5.7617	4.0304	4.6623	2.6868	2.4196	2.1013	3.0626	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.670	C1	C15	H16	116.259
H2	C1	H3	108.317	H2	C1	H4	108.317
H2	C1	C15	111.143	H3	C1	H4	107.082
H3	C1	C15	110.918	H4	C1	C15	110.918
C5	C9	H10	115.050	C5	C9	C11	126.980
H6	C5	H7	108.113	H6	C5	H8	108.113
H6	C5	C9	112.467	H7	C5	H8	107.049
H7	C5	C9	110.453	H8	C5	C9	110.453
C9	C11	H12	117.944	C9	C11	C13	126.882
H10	C9	C11	117.970	C11	C13	H14	117.892
C11	C13	C15	123.390	H12	C11	C13	115.174
C13	C15	H16	119.071	H14	C13	C15	118.718

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3PW91/3-21G

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	C	-0.666
2	H	0.218
3	H	0.225
4	H	0.225
5	C	-0.673
6	H	0.221
7	H	0.226
8	H	0.226
9	C	-0.197
10	H	0.207
11	C	-0.213
12	H	0.205
13	C	-0.222
14	H	0.204
15	C	-0.191
16	H	0.204

	x	y	z	Total
	0.244	0.132	0.000	0.278
CHELPG
AIM
ESP

<r²>	259.176
(<r²>)^1/2	16.099

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)