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	hartrees
Energy at 0K	-577.093028
Energy at 298.15K	-577.097719
Nuclear repulsion energy	138.435843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3149	7.47
2	A'	3127	3084	8.74
3	A'	3074	3032	15.29
4	A'	2973	2932	26.94
5	A'	1673	1650	19.32
6	A'	1488	1467	13.45
7	A'	1416	1396	2.07
8	A'	1303	1285	2.76
9	A'	1250	1233	19.50
10	A'	1105	1090	1.99
11	A'	965	952	30.57
12	A'	747	737	47.70
13	A'	402	396	7.96
14	A'	248	245	0.57
15	A"	3038	2996	18.15
16	A"	1480	1459	11.52
17	A"	1059	1044	0.46
18	A"	941	928	69.10
19	A"	762	752	2.36
20	A"	226	223	0.17
21	A"	198	195	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.469	0.000
C2	0.987	-0.438	0.000
C3	2.445	-0.061	0.000
Cl4	-1.763	0.002	0.000
H5	0.126	1.552	0.000
H6	0.740	-1.506	0.000
H7	2.587	1.033	0.000
H8	2.960	-0.472	0.888
H9	2.960	-0.472	-0.888

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3398	2.5021	1.8233	1.0906	2.1089	2.6480	3.2302	3.2302
C2	1.3398		1.5067	2.7842	2.1681	1.0963	2.1735	2.1640	2.1640
C3	2.5021	1.5067		4.2085	2.8254	2.2353	1.1026	1.1058	1.1058
Cl4	1.8233	2.7842	4.2085		2.4428	2.9220	4.4703	4.8284	4.8284
H5	1.0906	2.1681	2.8254	2.4428		3.1192	2.5159	3.5943	3.5943
H6	2.1089	1.0963	2.2353	2.9220	3.1192		3.1395	2.6045	2.6045
H7	2.6480	2.1735	1.1026	4.4703	2.5159	3.1395		1.7868	1.7868
H8	3.2302	2.1640	1.1058	4.8284	3.5943	2.6045	1.7868		1.7764
H9	3.2302	2.1640	1.1058	4.8284	3.5943	2.6045	1.7868	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.938	C1	C2	H6	119.585
C2	C1	Cl4	122.598	C2	C1	H5	125.963
C2	C3	H7	111.880	C2	C3	H8	110.925
C2	C3	H9	110.925	C3	C2	H6	117.477
Cl4	C1	H5	111.439	H7	C3	H8	108.015
H7	C3	H9	108.015	H8	C3	H9	106.882

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.373
2	C	-0.022
3	C	-0.510
4	Cl	0.028
5	H	0.191
6	H	0.166
7	H	0.166
8	H	0.177
9	H	0.177

	x	y	z	Total
	2.505	0.202	0.000	2.513
CHELPG
AIM
ESP

	x	y	z
x	9.910	-0.560	0.000
y	-0.560	5.328	0.000
z	0.000	0.000	3.170

<r²>	149.086
(<r²>)^1/2	12.210

All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))