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	hartrees
Energy at 0K	-577.499903
Energy at 298.15K	-577.504899
Nuclear repulsion energy	143.162677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3134	8.38
2	A	3187	3064	5.37
3	A	3163	3040	4.02
4	A	3158	3035	3.49
5	A	3096	2975	13.89
6	A	1733	1666	1.38
7	A	1456	1399	6.72
8	A	1420	1364	6.21
9	A	1308	1257	1.81
10	A	1253	1205	32.50
11	A	1214	1167	0.74
12	A	1107	1064	0.99
13	A	1021	982	11.65
14	A	957	920	6.06
15	A	953	916	31.92
16	A	893	859	6.22
17	A	755	726	54.18
18	A	607	583	8.82
19	A	403	387	0.81
20	A	281	270	5.93
21	A	110	105	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.227	-0.176	-0.312
C2	1.126	-0.156	0.437
C3	-0.036	0.730	0.165
Cl4	-1.541	-0.232	-0.123
H5	2.325	0.457	-1.197
H6	3.070	-0.822	-0.065
H7	1.041	-0.805	1.314
H8	-0.266	1.378	1.020
H9	0.121	1.348	-0.726

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3319	2.4836	3.7725	1.0926	1.0907	2.1076	3.2252	2.6327
C2	1.3319		1.4863	2.7254	2.1181	2.1157	1.0934	2.1519	2.1512
C3	2.4836	1.4863		1.8085	2.7397	3.4799	2.1991	1.0974	1.0960
Cl4	3.7725	2.7254	1.8085		4.0711	4.6486	3.0097	2.3498	2.3708
H5	1.0926	2.1181	2.7397	4.0711		1.8632	3.0892	3.5327	2.4244
H6	1.0907	2.1157	3.4799	4.6486	1.8632		2.4527	4.1409	3.7212
H7	2.1076	1.0934	2.1991	3.0097	3.0892	2.4527		2.5613	3.1056
H8	3.2252	2.1519	1.0974	2.3498	3.5327	4.1409	2.5613		1.7887
H9	2.6327	2.1512	1.0960	2.3708	2.4244	3.7212	3.1056	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.500	C1	C2	H7	120.372
C2	C1	H5	121.451	C2	C1	H6	121.382
C2	C3	Cl4	111.243	C2	C3	H8	111.912
C2	C3	H9	111.944	C3	C2	H7	116.124
Cl4	C3	H8	105.286	Cl4	C3	H9	106.845
H5	C1	H6	117.167	H8	C3	H9	109.278

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

using model chemistry: B1B95/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	0.010
2	C	-0.075
3	C	-0.049
4	Cl	-0.141
5	H	0.030
6	H	0.041
7	H	0.019
8	H	0.091
9	H	0.074

	x	y	z	Total
	1.749	0.934	0.339	2.011
CHELPG
AIM
ESP

	x	y	z
x	9.016	-0.021	-0.818
y	-0.021	4.895	-0.424
z	-0.818	-0.424	5.070

<r²>	129.759
(<r²>)^1/2	11.391

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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