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	hartrees
Energy at 0K	-577.091704
Energy at 298.15K	-577.096593
Nuclear repulsion energy	139.707841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3153	15.46
2	A	3138	3094	9.05
3	A	3117	3074	1.42
4	A	3101	3058	6.39
5	A	3055	3013	12.25
6	A	1670	1647	0.88
7	A	1480	1460	7.30
8	A	1445	1425	9.23
9	A	1318	1300	0.19
10	A	1249	1232	26.49
11	A	1211	1195	4.45
12	A	1097	1081	1.81
13	A	1007	993	13.49
14	A	954	941	42.17
15	A	951	938	23.21
16	A	890	878	4.31
17	A	698	689	57.60
18	A	546	538	27.15
19	A	394	389	2.39
20	A	270	266	10.01
21	A	109	107	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.241	-0.294	-0.285
C2	1.167	-0.014	0.480
C3	0.017	0.800	0.007
Cl4	-1.585	-0.268	-0.069
H5	2.313	0.050	-1.323
H6	3.086	-0.871	0.100
H7	1.110	-0.379	1.512
H8	-0.263	1.611	0.693
H9	0.146	1.182	-1.015

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3484	2.4957	3.8318	1.0955	1.0933	2.1253	3.2946	2.6648
C2	1.3484		1.4865	2.8172	2.1376	2.1363	1.0963	2.1748	2.1701
C3	2.4957	1.4865		1.9259	2.7574	3.4960	2.2032	1.0990	1.0983
Cl4	3.8318	2.8172	1.9259		4.1066	4.7127	3.1267	2.4201	2.4474
H5	1.0955	2.1376	2.7574	4.1066		1.8622	3.1096	3.6246	2.4647
H6	1.0933	2.1363	3.4960	4.7127	1.8622		2.4785	4.2105	3.7554
H7	2.1253	1.0963	2.2032	3.1267	3.1096	2.4785		2.5529	3.1234
H8	3.2946	2.1748	1.0990	2.4201	3.6246	4.2105	2.5529		1.8081
H9	2.6648	2.1701	1.0983	2.4474	2.4647	3.7554	3.1234	1.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.305	C1	C2	H7	120.421
C2	C1	H5	121.674	C2	C1	H6	121.730
C2	C3	Cl4	110.637	C2	C3	H8	113.683
C2	C3	H9	113.336	C3	C2	H7	116.271
Cl4	C3	H8	102.832	Cl4	C3	H9	104.711
H5	C1	H6	116.595	H8	C3	H9	110.752

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

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	-0.301
2	C	-0.022
3	C	-0.505
4	Cl	-0.071
5	H	0.151
6	H	0.156
7	H	0.163
8	H	0.220
9	H	0.210

	x	y	z	Total
	2.475	1.235	0.147	2.770
CHELPG
AIM
ESP

	x	y	z
x	9.427	-0.215	-0.786
y	-0.215	4.266	-0.223
z	-0.786	-0.223	4.909

<r²>	134.804
(<r²>)^1/2	11.611

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

using model chemistry: PBEPBE/6-31G

States and conformations

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