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	hartrees
Energy at 0K	-232.009564
Energy at 298.15K	-232.019190
Nuclear repulsion energy	215.951049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3122	8.17
2	A	3086	3035	11.46
3	A	3075	3025	4.39
4	A	3073	3023	30.10
5	A	3063	3013	2.77
6	A	3051	3000	1.63
7	A	3027	2978	9.19
8	A	2980	2931	7.21
9	A	2968	2920	15.67
10	A	2945	2897	14.24
11	A	1731	1703	0.97
12	A	1693	1665	9.17
13	A	1491	1466	15.83
14	A	1480	1456	12.18
15	A	1454	1430	23.17
16	A	1421	1397	4.80
17	A	1398	1375	13.93
18	A	1335	1313	1.00
19	A	1319	1297	0.51
20	A	1307	1286	2.68
21	A	1293	1272	1.21
22	A	1219	1199	1.46
23	A	1131	1112	5.83
24	A	1115	1097	3.34
25	A	1061	1044	2.48
26	A	1046	1029	3.39
27	A	1010	993	14.74
28	A	974	958	38.92
29	A	963	947	26.96
30	A	929	914	31.53
31	A	922	907	7.39
32	A	886	872	8.15
33	A	778	765	0.79
34	A	605	595	8.39
35	A	542	533	12.11
36	A	471	463	0.34
37	A	328	323	0.96
38	A	287	282	2.19
39	A	213	209	2.31
40	A	158	155	0.77
41	A	147	145	0.11
42	A	67	66	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.702	0.453	0.034
H2	2.934	1.282	-0.661
H3	2.621	0.868	1.054
H4	3.567	-0.238	0.009
C5	1.445	-0.243	-0.357
H6	1.416	-0.684	-1.366
C7	0.374	-0.369	0.427
H8	0.383	0.081	1.432
C9	-0.888	-1.059	0.031
H10	-0.745	-1.568	-0.946
H11	-1.129	-1.858	0.764
C12	-2.059	-0.122	-0.064
H13	-3.049	-0.593	-0.139
C14	-1.945	1.203	-0.069
H15	-2.815	1.862	-0.145
H16	-0.955	1.672	-0.009

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1069	1.1045	1.1072	1.4891	2.2145	2.5000	2.7328	3.8950	4.1139	4.5328	4.7970	5.8480	4.7081	5.6972	3.8549
H2	1.1069		1.7920	1.7778	2.1539	2.5825	3.2352	3.5114	4.5353	4.6632	5.3293	5.2219	6.2924	4.9157	5.8018	3.9626
H3	1.1045	1.7920		1.7911	2.1470	3.1170	2.6410	2.4021	4.1319	4.6114	4.6451	4.9132	5.9760	4.7142	5.6554	3.8165
H4	1.1072	1.7778	1.7911		2.1540	2.5920	3.2235	3.5017	4.5303	4.6127	5.0246	5.6285	6.6277	5.6979	6.7207	4.9088
C5	1.4891	2.1539	2.1470	2.1540		1.1011	1.3329	2.1049	2.5012	2.6262	3.2382	3.5185	4.5128	3.6965	4.7564	3.0898
H6	2.2145	2.5825	3.1170	2.5920	1.1011		2.0968	3.0782	2.7197	2.3719	3.5194	3.7533	4.6312	4.0663	5.0863	3.6069
C7	2.5000	3.2352	2.6410	3.2235	1.3329	2.0968		1.1012	1.4913	2.1386	2.1422	2.4943	3.4764	2.8445	3.9332	2.4737
H8	2.7328	3.5114	2.4021	3.5017	2.1049	3.0782	1.1012		2.2085	3.1059	2.5482	2.8714	3.8345	2.9884	3.9859	2.5292
C9	3.8950	4.5353	4.1319	4.5303	2.5012	2.7197	1.4913	2.2085		1.1111	1.1111	1.5029	2.2172	2.4984	3.5033	2.7317
H10	4.1139	4.6632	4.6114	4.6127	2.6262	2.3719	2.1386	3.1059	1.1111		1.7760	2.1446	2.6292	3.1450	4.0858	3.3798
H11	4.5328	5.3293	4.6451	5.0246	3.2382	3.5194	2.1422	2.5482	1.1111	1.7760		2.1368	2.4704	3.2758	4.1842	3.6181
C12	4.7970	5.2219	4.9132	5.6285	3.5185	3.7533	2.4943	2.8714	1.5029	2.1446	2.1368		1.0988	1.3300	2.1242	2.1076
H13	5.8480	6.2924	5.9760	6.6277	4.5128	4.6312	3.4764	3.8345	2.2172	2.6292	2.4704	1.0988		2.1099	2.4661	3.0880
C14	4.7081	4.9157	4.7142	5.6979	3.6965	4.0663	2.8445	2.9884	2.4984	3.1450	3.2758	1.3300	2.1099		1.0941	1.0972
H15	5.6972	5.8018	5.6554	6.7207	4.7564	5.0863	3.9332	3.9859	3.5033	4.0858	4.1842	2.1242	2.4661	1.0941		1.8751
H16	3.8549	3.9626	3.8165	4.9088	3.0898	3.6069	2.4737	2.5292	2.7317	3.3798	3.6181	2.1076	3.0880	1.0972	1.8751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.716	C1	C5	C7	124.627
H2	C1	H3	108.259	H2	C1	H4	106.822
H2	C1	C5	111.283	H3	C1	H4	108.166
H3	C1	C5	110.876	H4	C1	C5	111.270
C5	C7	H8	119.399	C5	C7	C9	124.564
H6	C5	C7	118.656	C7	C9	H10	109.666
C7	C9	H11	109.944	C7	C9	C12	112.824
H8	C7	C9	116.017	C9	C12	H13	116.040
C9	C12	C14	123.635	H10	C9	H11	106.110
H10	C9	C12	109.335	H11	C9	C12	108.735
C12	C14	H15	122.092	C12	C14	H16	120.229
H13	C12	C14	120.324	H15	C14	H16	117.673

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: LSDA/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	-0.687
2	H	0.229
3	H	0.220
4	H	0.229
5	C	-0.173
6	H	0.194
7	C	-0.160
8	H	0.198
9	C	-0.541
10	H	0.232
11	H	0.233
12	C	-0.164
13	H	0.199
14	C	-0.413
15	H	0.198
16	H	0.205

	x	y	z	Total
	0.394	-0.252	-0.050	0.471
CHELPG
AIM
ESP

	x	y	z
x	11.535	0.527	-0.814
y	0.527	8.768	0.273
z	-0.814	0.273	6.366

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)