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	hartrees
Energy at 0K	-577.453154
Energy at 298.15K	-577.458190
HF Energy	-577.453154
Nuclear repulsion energy	146.233685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3129	5.28
2	A	3196	3044	5.28
3	A	3179	3028	10.01
4	A	3156	3006	2.34
5	A	3101	2954	14.56
6	A	1751	1668	12.78
7	A	1471	1401	8.55
8	A	1442	1374	6.81
9	A	1344	1280	29.60
10	A	1326	1263	0.51
11	A	1217	1159	5.32
12	A	1074	1023	4.32
13	A	1028	980	24.18
14	A	980	933	36.85
15	A	944	899	9.17
16	A	938	894	10.39
17	A	746	711	26.70
18	A	554	528	18.21
19	A	513	488	3.16
20	A	210	200	0.93
21	A	145	138	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	-1.749	-0.771	-0.006
C2	-1.314	0.462	-0.002
C3	0.111	0.942	0.002
Cl4	1.367	-0.328	-0.000
H5	-1.078	-1.613	0.009
H6	-2.815	-0.962	0.024
H7	-2.063	1.247	-0.003
H8	0.213	1.554	-0.891
H9	0.211	1.550	0.898

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3075	2.5288	3.1472	1.0767	1.0840	2.0425	3.1685	3.1693
C2	1.3075		1.5039	2.7948	2.0885	2.0693	1.0850	2.0776	2.0779
C3	2.5288	1.5039		1.7857	2.8182	3.4914	2.1954	1.0873	1.0873
Cl4	3.1472	2.7948	1.7857		2.7622	4.2304	3.7741	2.3799	2.3807
H5	1.0767	2.0885	2.8182	2.7622		1.8559	3.0251	3.5365	3.5292
H6	1.0840	2.0693	3.4914	4.2304	1.8559		2.3335	4.0421	4.0288
H7	2.0425	1.0850	2.1954	3.7741	3.0251	2.3335		2.4629	2.4642
H8	3.1685	2.0776	1.0873	2.3799	3.5365	4.0421	2.4629		1.7890
H9	3.1693	2.0779	1.0873	2.3807	3.5292	4.0288	2.4642	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.041	C1	C2	H7	116.927
C2	C1	H5	122.016	C2	C1	H6	119.529
C2	C3	Cl4	116.072	C2	C3	H8	105.477
C2	C3	H9	105.500	C3	C2	H7	115.032
Cl4	C3	H8	109.444	Cl4	C3	H9	109.509
H5	C1	H6	118.391	H8	C3	H9	110.712

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.393
2	C	0.105
3	C	-0.618
4	Cl	-0.002
5	H	0.169
6	H	0.155
7	H	0.162
8	H	0.211
9	H	0.211

	x	y	z	Total
	-1.431	1.515	0.000	2.083
CHELPG
AIM
ESP

	x	y	z
x	7.693	0.192	-0.000
y	0.192	7.859	-0.000
z	-0.000	-0.000	5.031

<r²>	116.754
(<r²>)^1/2	10.805

All results from a given calculation for C3H5Cl (1-Propene, 3-chloro-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)