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	hartrees
Energy at 0K	-616.801622
Energy at 298.15K	-616.808697
Nuclear repulsion energy	201.266121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3078	9.16
2	A	3158	3036	6.79
3	A	3115	2995	28.06
4	A	3109	2989	32.80
5	A	3067	2949	9.07
6	A	3038	2921	29.78
7	A	3020	2904	22.55
8	A	1699	1634	22.18
9	A	1499	1441	5.90
10	A	1491	1433	7.17
11	A	1475	1418	3.93
12	A	1405	1351	2.02
13	A	1352	1300	1.73
14	A	1313	1262	5.95
15	A	1295	1245	9.39
16	A	1247	1199	8.61
17	A	1142	1098	0.65
18	A	1089	1048	2.45
19	A	1041	1001	10.41
20	A	969	932	43.62
21	A	913	878	5.62
22	A	839	807	49.87
23	A	823	791	10.16
24	A	762	732	7.45
25	A	440	424	1.83
26	A	378	364	3.13
27	A	289	278	0.29
28	A	198	191	0.15
29	A	165	159	0.26
30	A	102	98	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.282	-0.852	1.087
C2	0.402	-0.014	0.407
H3	-0.629	1.283	-0.924
Cl4	-2.258	-0.193	-0.027
C5	-0.660	0.455	-0.228
H6	1.751	1.395	-0.448
H7	2.133	0.922	1.197
C8	1.780	0.539	0.232
H9	3.775	-0.080	-0.364
H10	2.829	-1.361	0.395
H11	2.478	-0.875	-1.264
C12	2.773	-0.504	-0.281

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0861	3.0711	2.8511	2.0799	3.0922	2.5653	2.2162	3.8602	2.6874	3.2168	2.8627
C2	1.0861		2.1248	2.7009	1.3231	2.1297	2.1198	1.4958	3.4609	2.7756	2.8007	2.5171
H3	3.0711	2.1248		2.3736	1.0819	2.4304	3.5005	2.7740	4.6441	4.5477	3.7983	3.8962
Cl4	2.8511	2.7009	2.3736		1.7357	4.3327	4.6922	4.1125	6.0433	5.2357	4.9417	5.0466
C5	2.0799	1.3231	1.0819	1.7357		2.5976	3.1696	2.4852	4.4695	3.9820	3.5624	3.5650
H6	3.0922	2.1297	2.4304	4.3327	2.5976		1.7530	1.0929	2.5052	3.0758	2.5190	2.1625
H7	2.5653	2.1198	3.5005	4.6922	3.1696	1.7530		1.0958	2.4772	2.5171	3.0660	2.1506
C8	2.2162	1.4958	2.7740	4.1125	2.4852	1.0929	1.0958		2.1718	2.1758	2.1734	1.5284
H9	3.8602	3.4609	4.6441	6.0433	4.4695	2.5052	2.4772	2.1718		1.7638	1.7674	1.0914
H10	2.6874	2.7756	4.5477	5.2357	3.9820	3.0758	2.5171	2.1758	1.7638		1.7629	1.0921
H11	3.2168	2.8007	3.7983	4.9417	3.5624	2.5190	3.0660	2.1734	1.7674	1.7629		1.0911
C12	2.8627	2.5171	3.8962	5.0466	3.5650	2.1625	2.1506	1.5284	1.0914	1.0921	1.0911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.052	H1	C2	C8	117.389
C2	C5	H3	123.823	C2	C5	Cl4	123.447
C2	C8	H6	109.730	C2	C8	H7	108.781
C2	C8	C12	112.668	H3	C5	Cl4	112.730
C5	C2	C8	123.556	H6	C8	H7	106.436
H6	C8	C12	110.058	H7	C8	C12	108.963
C8	C12	H9	110.885	C8	C12	H10	111.167
C8	C12	H11	111.029	H9	C12	H10	107.758
H9	C12	H11	108.153	H10	C12	H11	107.704

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: B3PW91/cc-pVTZ

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	0.123
2	C	-0.102
3	H	0.128
4	Cl	-0.112
5	C	-0.093
6	H	0.083
7	H	0.095
8	C	-0.134
9	H	0.093
10	H	0.090
11	H	0.096
12	C	-0.267

<r²>	236.479
(<r²>)^1/2	15.378

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)