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	hartrees
Energy at 0K	-577.441230
Energy at 298.15K	-577.446264
HF Energy	-577.441230
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3121	6.49
2	A	3206	3041	5.48
3	A	3185	3021	10.82
4	A	3159	2996	6.13
5	A	3106	2946	16.43
6	A	1770	1679	8.04
7	A	1498	1421	6.18
8	A	1462	1387	5.90
9	A	1359	1289	28.45
10	A	1339	1270	0.54
11	A	1230	1167	2.80
12	A	1084	1028	4.03
13	A	1036	982	20.22
14	A	979	928	27.57
15	A	949	900	8.83
16	A	947	899	10.38
17	A	749	711	25.21
18	A	556	527	14.31
19	A	516	490	3.36
20	A	221	210	0.89
21	A	143	136	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.748	-0.771	-0.006
C2	-1.314	0.461	-0.002
C3	0.111	0.942	0.002
Cl4	1.367	-0.328	-0.000
H5	-1.079	-1.614	0.009
H6	-2.815	-0.961	0.024
H7	-2.063	1.246	-0.003
H8	0.214	1.554	-0.891
H9	0.211	1.550	0.898

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3066	2.5280	3.1461	1.0766	1.0842	2.0418	3.1683	3.1690
C2	1.3066		1.5037	2.7941	2.0886	2.0684	1.0851	2.0781	2.0784
C3	2.5280	1.5037		1.7856	2.8194	3.4907	2.1951	1.0876	1.0875
Cl4	3.1461	2.7941	1.7856		2.7631	4.2294	3.7734	2.3799	2.3808
H5	1.0766	2.0886	2.8194	2.7631		1.8550	3.0250	3.5380	3.5307
H6	1.0842	2.0684	3.4907	4.2294	1.8550		2.3325	4.0419	4.0285
H7	2.0418	1.0851	2.1951	3.7734	3.0250	2.3325		2.4630	2.4643
H8	3.1683	2.0781	1.0876	2.3799	3.5380	4.0419	2.4630		1.7890
H9	3.1690	2.0784	1.0875	2.3808	3.5307	4.0285	2.4643	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.056	C1	C2	H7	116.932
C2	C1	H5	122.129	C2	C1	H6	119.510
C2	C3	Cl4	116.039	C2	C3	H8	105.506
C2	C3	H9	105.530	C3	C2	H7	115.011
Cl4	C3	H8	109.447	Cl4	C3	H9	109.515
H5	C1	H6	118.296	H8	C3	H9	110.675

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

using model chemistry: wB97X-D/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	-0.365
2	C	-0.097
3	C	-0.448
4	Cl	-0.075
5	H	0.192
6	H	0.172
7	H	0.174
8	H	0.223
9	H	0.223

	x	y	z	Total
	-1.478	1.466	0.000	2.081
CHELPG
AIM
ESP

	x	y	z
x	7.021	0.086	0.000
y	0.086	7.060	-0.000
z	0.000	-0.000	3.366

<r²>	116.260
(<r²>)^1/2	10.782

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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