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	hartrees
Energy at 0K	-577.581772
Energy at 298.15K	-577.586842
HF Energy	-577.581772
Nuclear repulsion energy	146.383435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3118	4.96
2	A	3155	3037	3.59
3	A	3124	3007	11.18
4	A	3098	2983	3.43
5	A	3059	2945	14.18
6	A	1717	1653	12.83
7	A	1471	1416	7.78
8	A	1447	1393	6.17
9	A	1329	1279	9.75
10	A	1313	1264	15.69
11	A	1200	1155	3.47
12	A	1075	1035	3.37
13	A	1019	981	11.24
14	A	972	936	36.66
15	A	938	903	8.04
16	A	931	897	8.06
17	A	720	693	23.01
18	A	561	540	14.19
19	A	513	494	5.00
20	A	236	227	0.68
21	A	156	150	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.747	-0.771	-0.006
C2	-1.314	0.460	-0.002
C3	0.109	0.941	0.002
Cl4	1.367	-0.327	-0.000
H5	-1.075	-1.610	0.009
H6	-2.812	-0.963	0.023
H7	-2.063	1.244	-0.003
H8	0.213	1.553	-0.890
H9	0.211	1.550	0.896

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3046	2.5253	3.1455	1.0752	1.0828	2.0392	3.1661	3.1669
C2	1.3046		1.5027	2.7944	2.0838	2.0664	1.0839	2.0777	2.0779
C3	2.5253	1.5027		1.7861	2.8128	3.4875	2.1932	1.0862	1.0861
Cl4	3.1455	2.7944	1.7861		2.7587	4.2274	3.7725	2.3785	2.3794
H5	1.0752	2.0838	2.8128	2.7587		1.8536	3.0200	3.5318	3.5245
H6	1.0828	2.0664	3.4875	4.2274	1.8536		2.3310	4.0396	4.0265
H7	2.0392	1.0839	2.1932	3.7725	3.0200	2.3310		2.4623	2.4636
H8	3.1661	2.0777	1.0862	2.3785	3.5318	4.0396	2.4623		1.7855
H9	3.1669	2.0779	1.0861	2.3794	3.5245	4.0265	2.4636	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.050	C1	C2	H7	116.947
C2	C1	H5	121.941	C2	C1	H6	119.596
C2	C3	Cl4	116.083	C2	C3	H8	105.616
C2	C3	H9	105.638	C3	C2	H7	115.003
Cl4	C3	H8	109.374	Cl4	C3	H9	109.444
H5	C1	H6	118.399	H8	C3	H9	110.557

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.195
2	C	-0.166
3	C	-0.021
4	Cl	-0.164
5	H	0.100
6	H	0.106
7	H	0.105
8	H	0.117
9	H	0.117

	x	y	z	Total
	-1.263	1.392	0.000	1.880
CHELPG
AIM
ESP

	x	y	z
x	8.314	0.227	0.000
y	0.227	8.117	-0.000
z	0.000	-0.000	5.092

<r²>	116.659
(<r²>)^1/2	10.801

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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