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	hartrees
Energy at 0K	-233.251814
Energy at 298.15K	-233.261509
Nuclear repulsion energy	214.557427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3121	15.08
2	A	3167	3044	9.63
3	A	3158	3035	36.08
4	A	3152	3029	20.29
5	A	3147	3025	2.14
6	A	3124	3003	6.08
7	A	3091	2971	18.04
8	A	3059	2940	11.50
9	A	3039	2921	24.54
10	A	3024	2907	22.39
11	A	1748	1680	0.67
12	A	1721	1654	9.34
13	A	1551	1491	12.02
14	A	1542	1483	9.55
15	A	1520	1461	15.93
16	A	1487	1429	2.31
17	A	1456	1400	6.95
18	A	1387	1333	1.06
19	A	1370	1317	0.57
20	A	1361	1308	2.80
21	A	1346	1294	0.42
22	A	1266	1217	1.06
23	A	1157	1112	5.90
24	A	1131	1087	3.81
25	A	1103	1060	0.70
26	A	1056	1015	3.56
27	A	1047	1006	11.20
28	A	1020	980	42.12
29	A	994	955	30.86
30	A	971	933	33.30
31	A	919	883	1.63
32	A	906	871	3.65
33	A	797	766	0.64
34	A	618	594	7.03
35	A	554	532	10.55
36	A	474	455	0.30
37	A	325	312	0.73
38	A	287	275	2.04
39	A	206	198	1.80
40	A	157	150	0.58
41	A	130	125	0.04
42	A	75	72	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	2.743	0.462	0.036
H2	2.966	1.293	-0.648
H3	2.673	0.863	1.054
H4	3.595	-0.230	-0.005
C5	1.467	-0.232	-0.360
H6	1.443	-0.656	-1.365
C7	0.396	-0.360	0.424
H8	0.407	0.068	1.428
C9	-0.877	-1.061	0.027
H10	-0.741	-1.560	-0.945
H11	-1.102	-1.855	0.757
C12	-2.079	-0.137	-0.057
H13	-3.046	-0.635	-0.122
C14	-2.018	1.193	-0.069
H15	-2.914	1.803	-0.139
H16	-1.066	1.715	-0.019

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0988	1.0957	1.0989	1.5062	2.2150	2.5169	2.7470	3.9275	4.1465	4.5464	4.8598	5.8942	4.8174	5.8158	4.0096
H2	1.0988		1.7795	1.7688	2.1579	2.5756	3.2381	3.5147	4.5567	4.6873	5.3316	5.2766	6.3354	5.0180	5.9233	4.1020
H3	1.0957	1.7795		1.7790	2.1578	3.1105	2.6604	2.4303	4.1668	4.6397	4.6610	4.9818	6.0281	4.8350	5.7899	3.9823
H4	1.0989	1.7688	1.7790		2.1579	2.5817	3.2305	3.5077	4.5491	4.6323	5.0280	5.6752	6.6546	5.7908	6.8202	5.0504
C5	1.5062	2.1579	2.1578	2.1579		1.0910	1.3338	2.1000	2.5160	2.6420	3.2369	3.5600	4.5371	3.7760	4.8353	3.2127
H6	2.2150	2.5756	3.1105	2.5817	1.0910		2.0947	3.0657	2.7358	2.4009	3.5236	3.7929	4.6582	4.1323	5.1508	3.7051
C7	2.5169	3.2381	2.6604	3.2305	1.3338	2.0947		1.0907	1.5068	2.1470	2.1421	2.5312	3.4960	2.9123	3.9938	2.5763
H8	2.7470	3.5147	2.4303	3.5077	2.1000	3.0657	1.0907		2.2106	3.0984	2.5347	2.9030	3.8498	3.0638	4.0613	2.6408
C9	3.9275	4.5567	4.1668	4.5491	2.5160	2.7358	1.5068	2.2106		1.1010	1.1020	1.5181	2.2151	2.5276	3.5178	2.7821
H10	4.1465	4.6873	4.6397	4.6323	2.6420	2.4009	2.1470	3.0984	1.1010		1.7645	2.1458	2.6164	3.1585	4.0840	3.4187
H11	4.5464	5.3316	4.6610	5.0280	3.2369	3.5236	2.1421	2.5347	1.1020	1.7645		2.1377	2.4577	3.2881	4.1794	3.6531
C12	4.8598	5.2766	4.9818	5.6752	3.5600	3.7929	2.5312	2.9030	1.5181	2.1458	2.1377		1.0900	1.3311	2.1133	2.1108
H13	5.8942	6.3354	6.0281	6.6546	4.5371	4.6582	3.4960	3.8498	2.2151	2.6164	2.4577	1.0900		2.0983	2.4420	3.0748
C14	4.8174	5.0180	4.8350	5.7908	3.7760	4.1323	2.9123	3.0638	2.5276	3.1585	3.2881	1.3311	2.0983		1.0862	1.0867
H15	5.8158	5.9233	5.7899	6.8202	4.8353	5.1508	3.9938	4.0613	3.5178	4.0840	4.1794	2.1133	2.4420	1.0862		1.8539
H16	4.0096	4.1020	3.9823	5.0504	3.2127	3.7051	2.5763	2.6408	2.7821	3.4187	3.6531	2.1108	3.0748	1.0867	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.133	C1	C5	C7	124.694
H2	C1	H3	108.362	H2	C1	H4	107.189
H2	C1	C5	110.890	H3	C1	H4	108.306
H3	C1	C5	111.070	H4	C1	C5	110.886
C5	C7	H8	119.700	C5	C7	C9	124.572
H6	C5	C7	119.173	C7	C9	H10	109.853
C7	C9	H11	109.407	C7	C9	C12	113.602
H8	C7	C9	115.727	C9	C12	H13	115.290
C9	C12	C14	124.892	H10	C9	H11	106.438
H10	C9	C12	108.983	H11	C9	C12	108.299
C12	C14	H15	121.582	C12	C14	H16	121.293
H13	C12	C14	119.815	H15	C14	H16	117.122

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

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	0.223
3	H	0.218
4	H	0.223
5	C	-0.192
6	H	0.203
7	C	-0.175
8	H	0.207
9	C	-0.529
10	H	0.233
11	H	0.232
12	C	-0.179
13	H	0.207
14	C	-0.422
15	H	0.203
16	H	0.213

	x	y	z	Total
	0.328	-0.222	-0.041	0.398
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	231.089
(<r²>)^1/2	15.202

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

using model chemistry: B3PW91/3-21G

States and conformations

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