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	hartrees
Energy at 0K	-616.817913
Energy at 298.15K	-616.825053
Nuclear repulsion energy	202.499032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3120	9.08
2	A'	3176	3050	8.55
3	A'	3126	3001	31.63
4	A'	3053	2932	19.78
5	A'	3019	2899	29.60
6	A'	1712	1644	14.82
7	A'	1539	1478	4.24
8	A'	1506	1446	1.41
9	A'	1444	1386	6.01
10	A'	1395	1340	24.82
11	A'	1338	1285	1.89
12	A'	1277	1226	6.20
13	A'	1110	1066	0.91
14	A'	1053	1012	5.79
15	A'	893	858	6.44
16	A'	829	796	64.95
17	A'	521	500	3.87
18	A'	327	314	1.13
19	A'	183	176	0.49
20	A"	3119	2995	33.73
21	A"	3039	2918	18.12
22	A"	1531	1470	6.30
23	A"	1307	1255	0.09
24	A"	1118	1074	1.27
25	A"	978	939	35.65
26	A"	833	800	8.10
27	A"	732	703	0.15
28	A"	298	286	0.69
29	A"	198	191	0.30
30	A"	144	138	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.925	-1.708	0.000
H2	2.459	-2.664	0.000
H3	2.244	-1.149	0.887
H4	2.244	-1.149	-0.887
C5	0.412	-1.942	0.000
H6	0.135	-2.553	-0.873
H7	0.135	-2.553	0.873
C8	0.000	0.543	0.000
Cl9	-1.061	1.942	0.000
H10	1.046	0.822	0.000
C11	-0.453	-0.708	0.000
H12	-1.529	-0.874	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	Cl9	H10	C11	H12
C1		1.0948	1.0959	1.0959	1.5305	2.1627	2.1627	2.9623	4.7161	2.6788	2.5801	3.5534
H2	1.0948		1.7691	1.7691	2.1698	2.4842	2.4842	4.0415	5.7971	3.7618	3.5081	4.3712
H3	1.0959	1.7691		1.7731	2.1840	3.0842	2.5334	2.9467	4.6109	2.4707	2.8730	3.8855
H4	1.0959	1.7691	1.7731		2.1840	2.5334	3.0842	2.9467	4.6109	2.4707	2.8730	3.8855
C5	1.5305	2.1698	2.1840	2.1840		1.1005	1.1005	2.5196	4.1544	2.8362	1.5079	2.2161
H6	2.1627	2.4842	3.0842	2.5334	1.1005		1.7451	3.2197	4.7326	3.6031	2.1244	2.5201
H7	2.1627	2.4842	2.5334	3.0842	1.1005	1.7451		3.2197	4.7326	3.6031	2.1244	2.5201
C8	2.9623	4.0415	2.9467	2.9467	2.5196	3.2197	3.2197		1.7557	1.0827	1.3304	2.0850
Cl9	4.7161	5.7971	4.6109	4.6109	4.1544	4.7326	4.7326	1.7557		2.3863	2.7184	2.8546
H10	2.6788	3.7618	2.4707	2.4707	2.8362	3.6031	3.6031	1.0827	2.3863		2.1420	3.0838
C11	2.5801	3.5081	2.8730	2.8730	1.5079	2.1244	2.1244	1.3304	2.7184	2.1420		1.0889
H12	3.5534	4.3712	3.8855	3.8855	2.2161	2.5201	2.5201	2.0850	2.8546	3.0838	1.0889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.487	C1	C5	H7	109.487
C1	C5	C11	116.239	H2	C1	H3	107.710
H2	C1	H4	107.710	H2	C1	C5	110.381
H3	C1	H4	107.983	H3	C1	C5	111.447
H4	C1	C5	111.447	C5	C11	C8	125.056
C5	C11	H12	116.234	H6	C5	H7	104.918
H6	C5	C11	108.051	H7	C5	C11	108.051
C8	C11	H12	118.710	Cl9	C8	H10	112.258
Cl9	C8	C11	122.899	H10	C8	C11	124.843

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.456	-0.179	-0.244
2	H	0.151	0.048	0.066
3	H	0.154	0.043	0.066
4	H	0.154	0.043	0.066
5	C	-0.290	0.169	0.130
6	H	0.156	-0.005	0.013
7	H	0.156	-0.005	0.013
8	C	-0.265	-0.142	-0.202
9	Cl	-0.041	-0.122	-0.106
10	H	0.184	0.165	0.189
11	C	-0.054	-0.122	-0.100
12	H	0.151	0.108	0.111

	x	y	z	Total
	1.046	-1.982	0.000	2.241
CHELPG	1.084	-1.967	0.000	2.246
AIM
ESP	1.106	-1.987	0.000	2.274

	x	y	z
x	7.493	-1.339	0.000
y	-1.339	10.842	0.000
z	0.000	0.000	4.916

<r²>	223.429
(<r²>)^1/2	14.948

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

using model chemistry: B3LYP/6-31G*

States and conformations

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