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	hartrees
Energy at 0K	-576.019251
Energy at 298.15K	-576.024463
Nuclear repulsion energy	143.626850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3385	3062	22.62
2	A	3338	3019	13.80
3	A	3325	3007	2.47
4	A	3299	2984	11.72
5	A	3267	2955	26.33
6	A	1858	1681	1.13
7	A	1624	1469	5.26
8	A	1577	1426	11.12
9	A	1443	1305	24.43
10	A	1419	1283	42.46
11	A	1343	1215	1.07
12	A	1217	1100	2.41
13	A	1127	1019	12.08
14	A	1079	976	58.72
15	A	1017	920	6.86
16	A	989	894	6.65
17	A	811	734	83.69
18	A	647	585	15.01
19	A	434	392	1.35
20	A	307	277	5.74
21	A	113	102	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.224	-0.172	-0.308
C2	1.133	-0.163	0.429
C3	-0.036	0.729	0.166
Cl4	-1.542	-0.230	-0.121
H5	2.332	0.456	-1.177
H6	3.055	-0.811	-0.070
H7	1.050	-0.810	1.286
H8	-0.257	1.360	1.012
H9	0.110	1.339	-0.710

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3169	2.4787	3.7713	1.0769	1.0752	2.0802	3.2005	2.6292
C2	1.3169		1.4939	2.7322	2.0975	2.0891	1.0770	2.1425	2.1449
C3	2.4787	1.4939		1.8082	2.7359	3.4617	2.1918	1.0786	1.0772
Cl4	3.7713	2.7322	1.8082		4.0736	4.6343	3.0061	2.3374	2.3533
H5	1.0769	2.0975	2.7359	4.0736		1.8306	3.0514	3.5087	2.4364
H6	1.0752	2.0891	3.4617	4.6343	1.8306		2.4208	4.1054	3.7021
H7	2.0802	1.0770	2.1918	3.0061	3.0514	2.4208		2.5481	3.0801
H8	3.2005	2.1425	1.0786	2.3374	3.5087	4.1054	2.5481		1.7608
H9	2.6292	2.1449	1.0772	2.3533	2.4364	3.7021	3.0801	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.610	C1	C2	H7	120.351
C2	C1	H5	122.069	C2	C1	H6	121.370
C2	C3	Cl4	111.311	C2	C3	H8	111.769
C2	C3	H9	112.049	C3	C2	H7	116.033
Cl4	C3	H8	105.321	Cl4	C3	H9	106.525
H5	C1	H6	116.561	H8	C3	H9	109.523

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

using model chemistry: HF/6-311G*

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	-0.434
2	C	-0.181
3	C	-0.472
4	Cl	-0.137
5	H	0.225
6	H	0.233
7	H	0.233
8	H	0.267
9	H	0.265

	x	y	z	Total
	2.176	1.120	0.372	2.475
CHELPG
AIM
ESP

	x	y	z
x	8.951	0.303	-0.893
y	0.303	4.746	-0.248
z	-0.893	-0.248	4.914

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G*

States and conformations

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