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	hartrees
Energy at 0K	-577.437063
Energy at 298.15K	-577.441937
Nuclear repulsion energy	140.767445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3155	13.32
2	A	3080	3085	9.43
3	A	3059	3064	7.75
4	A	3055	3060	2.24
5	A	2996	3001	15.40
6	A	1647	1650	0.95
7	A	1421	1423	4.96
8	A	1385	1388	3.84
9	A	1277	1279	0.75
10	A	1209	1211	33.57
11	A	1174	1176	2.73
12	A	1066	1067	0.99
13	A	988	989	10.16
14	A	922	923	6.37
15	A	915	917	27.33
16	A	870	871	3.64
17	A	695	696	50.14
18	A	562	563	18.72
19	A	390	391	1.40
20	A	272	273	7.86
21	A	110	110	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	2.251	-0.222	-0.308
C2	1.152	-0.104	0.460
C3	-0.018	0.764	0.108
Cl4	-1.570	-0.249	-0.105
H5	2.342	0.308	-1.269
H6	3.101	-0.847	0.001
H7	1.079	-0.651	1.414
H8	-0.271	1.480	0.913
H9	0.126	1.306	-0.844

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3468	2.5092	3.8266	1.1014	1.0996	2.1274	3.2785	2.6715
C2	1.3468		1.4982	2.7831	2.1396	2.1368	1.1025	2.1762	2.1767
C3	2.5092	1.4982		1.8652	2.7705	3.5127	2.2161	1.1063	1.1050
Cl4	3.8266	2.7831	1.8652		4.1191	4.7106	3.0793	2.3897	2.4164
H5	1.1014	2.1396	2.7705	4.1191		1.8776	3.1173	3.6004	2.4669
H6	1.0996	2.1368	3.5127	4.7106	1.8776		2.4753	4.1976	3.7684
H7	2.1274	1.1025	2.2161	3.0793	3.1173	2.4753		2.5718	3.1362
H8	3.2785	2.1762	1.1063	2.3897	3.6004	4.1976	2.5718		1.8097
H9	2.6715	2.1767	1.1050	2.4164	2.4669	3.7684	3.1362	1.8097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.674	C1	C2	H7	120.265
C2	C1	H5	121.513	C2	C1	H6	121.396
C2	C3	Cl4	111.212	C2	C3	H8	112.477
C2	C3	H9	112.601	C3	C2	H7	116.057
Cl4	C3	H8	104.140	Cl4	C3	H9	106.041
H5	C1	H6	117.089	H8	C3	H9	109.852

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

using model chemistry: BLYP/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	0.057
2	C	-0.017
3	C	0.007
4	Cl	-0.153
5	H	0.003
6	H	0.012
7	H	-0.018
8	H	0.064
9	H	0.046

	x	y	z	Total
	1.812	0.952	0.271	2.065
CHELPG
AIM
ESP

	x	y	z
x	9.621	-0.178	-0.795
y	-0.178	4.958	-0.398
z	-0.795	-0.398	5.357

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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