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	hartrees
Energy at 0K	-34.779527
Energy at 298.15K	-34.784472
Nuclear repulsion energy	58.954598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3119	21.07
2	A	3205	3068	8.49
3	A	3187	3051	7.65
4	A	3169	3034	8.51
5	A	3118	2984	24.74
6	A	1730	1656	0.98
7	A	1479	1416	7.77
8	A	1429	1368	8.21
9	A	1305	1249	5.95
10	A	1271	1216	31.54
11	A	1216	1164	1.39
12	A	1113	1066	3.16
13	A	1027	983	22.65
14	A	960	919	68.00
15	A	949	908	7.01
16	A	887	849	9.13
17	A	757	725	57.76
18	A	607	581	7.76
19	A	393	376	0.71
20	A	277	265	6.60
21	A	105	101	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.247	-0.180	-0.322
C2	1.133	-0.154	0.460
C3	-0.040	0.741	0.159
Cl4	-1.552	-0.236	-0.123
H5	2.333	0.434	-1.224
H6	3.099	-0.822	-0.070
H7	1.060	-0.785	1.351
H8	-0.276	1.404	1.004
H9	0.126	1.343	-0.744

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3614	2.5123	3.8053	1.0950	1.0956	2.1386	3.2612	2.6455
C2	1.3614		1.5061	2.7496	2.1497	2.1428	1.0943	2.1700	2.1689
C3	2.5123	1.5061		1.8226	2.7633	3.5141	2.2274	1.0998	1.0972
Cl4	3.8053	2.7496	1.8226		4.0934	4.6885	3.0494	2.3642	2.3865
H5	1.0950	2.1497	2.7633	4.0934		1.8698	3.1205	3.5651	2.4345
H6	1.0956	2.1428	3.5141	4.6885	1.8698		2.4857	4.1833	3.7389
H7	2.1386	1.0943	2.2274	3.0494	3.1205	2.4857		2.5883	3.1287
H8	3.2612	2.1700	1.0998	2.3642	3.5651	4.1833	2.5883		1.7940
H9	2.6455	2.1689	1.0972	2.3865	2.4345	3.7389	3.1287	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.279	C1	C2	H7	120.740
C2	C1	H5	121.752	C2	C1	H6	121.044
C2	C3	Cl4	111.025	C2	C3	H8	111.815
C2	C3	H9	111.889	C3	C2	H7	116.979
Cl4	C3	H8	105.300	Cl4	C3	H9	107.005
H5	C1	H6	117.203	H8	C3	H9	109.491

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

using model chemistry: B1B95/CEP-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	-0.585
2	C	0.027
3	C	-0.427
4	Cl	-0.147
5	H	0.243
6	H	0.191
7	H	0.302
8	H	0.183
9	H	0.214

	x	y	z	Total
	1.870	0.982	0.344	2.140
CHELPG
AIM
ESP

	x	y	z
x	9.090	0.199	-0.803
y	0.199	4.722	-0.167
z	-0.803	-0.167	4.769

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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