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	hartrees
Energy at 0K	-34.852361
Energy at 298.15K	-34.857292
Nuclear repulsion energy	58.658278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3121	24.19
2	A	3180	3071	10.89
3	A	3166	3058	6.84
4	A	3146	3038	9.17
5	A	3099	2993	26.34
6	A	1710	1652	0.81
7	A	1487	1436	7.51
8	A	1435	1386	7.71
9	A	1311	1266	3.84
10	A	1273	1229	42.52
11	A	1214	1172	2.34
12	A	1109	1071	3.98
13	A	1024	989	29.50
14	A	953	921	64.59
15	A	942	910	10.12
16	A	892	861	7.71
17	A	728	703	70.27
18	A	590	569	13.88
19	A	397	383	1.12
20	A	278	269	8.29
21	A	108	104	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.255	-0.201	-0.320
C2	1.147	-0.131	0.469
C3	-0.027	0.757	0.133
Cl4	-1.566	-0.243	-0.115
H5	2.336	0.368	-1.253
H6	3.107	-0.832	-0.043
H7	1.077	-0.720	1.390
H8	-0.275	1.447	0.953
H9	0.130	1.319	-0.796

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3626	2.5161	3.8270	1.0957	1.0964	2.1404	3.2771	2.6559
C2	1.3626		1.5092	2.7769	2.1517	2.1445	1.0951	2.1785	2.1765
C3	2.5161	1.5092		1.8519	2.7674	3.5186	2.2307	1.1001	1.0978
Cl4	3.8270	2.7769	1.8519		4.1106	4.7110	3.0782	2.3796	2.4044
H5	1.0957	2.1517	2.7674	4.1106		1.8708	3.1231	3.5851	2.4458
H6	1.0964	2.1445	3.5186	4.7110	1.8708		2.4877	4.1988	3.7500
H7	2.1404	1.0951	2.2307	3.0782	3.1231	2.4877		2.5909	3.1356
H8	3.2771	2.1785	1.1001	2.3796	3.5851	4.1988	2.5909		1.8002
H9	2.6559	2.1765	1.0978	2.4044	2.4458	3.7500	3.1356	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.277	C1	C2	H7	120.745
C2	C1	H5	121.788	C2	C1	H6	121.035
C2	C3	Cl4	111.011	C2	C3	H8	112.261
C2	C3	H9	112.247	C3	C2	H7	116.975
Cl4	C3	H8	104.536	Cl4	C3	H9	106.377
H5	C1	H6	117.177	H8	C3	H9	109.977

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

using model chemistry: B3LYP/CEP-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	-0.599
2	C	0.047
3	C	-0.436
4	Cl	-0.168
5	H	0.248
6	H	0.196
7	H	0.303
8	H	0.188
9	H	0.221

	x	y	z	Total
	2.054	1.048	0.323	2.329
CHELPG
AIM
ESP

	x	y	z
x	9.513	0.178	-0.863
y	0.178	4.782	-0.136
z	-0.863	-0.136	4.879

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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