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	hartrees
Energy at 0K	-569.665739
Energy at 298.15K	-569.670563
Nuclear repulsion energy	140.540190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3069	0.25
2	A'	3734	3049	6.33
3	A'	3710	3029	41.63
4	A'	3564	2910	0.31
5	A'	2055	1678	10.25
6	A'	1816	1483	4.03
7	A'	1722	1406	5.92
8	A'	1514	1236	2.05
9	A'	1469	1199	32.50
10	A'	1297	1059	0.47
11	A'	1132	924	13.51
12	A'	960	784	30.41
13	A'	476	389	4.47
14	A'	279	227	1.42
15	A"	3732	3047	0.00
16	A"	1810	1478	3.26
17	A"	1277	1042	0.00
18	A"	1169	954	24.20
19	A"	911	744	0.00
20	A"	262	214	0.33
21	A"	181	148	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	0.939	-0.453	0.000
C3	2.424	-0.126	0.000
Cl4	-1.731	0.050	0.000
H5	0.179	1.529	0.000
H6	0.676	-1.506	0.000
H7	2.588	0.947	0.000
H8	2.903	-0.552	0.879
H9	2.903	-0.552	-0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3103	2.4943	1.7792	1.0839	2.0794	2.6331	3.1978	3.1978
C2	1.3103		1.5209	2.7174	2.1234	1.0851	2.1630	2.1541	2.1541
C3	2.4943	1.5209		4.1594	2.7896	2.2275	1.0853	1.0880	1.0880
Cl4	1.7792	2.7174	4.1594		2.4160	2.8664	4.4111	4.7553	4.7553
H5	1.0839	2.1234	2.7896	2.4160		3.0758	2.4781	3.5391	3.5391
H6	2.0794	1.0851	2.2275	2.8664	3.0758		3.1100	2.5776	2.5776
H7	2.6331	2.1630	1.0853	4.4111	2.4781	3.1100		1.7661	1.7661
H8	3.1978	2.1541	1.0880	4.7553	3.5391	2.5776	1.7661		1.7587
H9	3.1978	2.1541	1.0880	4.7553	3.5391	2.5776	1.7661	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.356	C1	C2	H6	120.179
C2	C1	Cl4	122.453	C2	C1	H5	124.710
C2	C3	H7	111.084	C2	C3	H8	110.205
C2	C3	H9	110.205	C3	C2	H6	116.465
Cl4	C1	H5	112.837	H7	C3	H8	108.709
H7	C3	H9	108.709	H8	C3	H9	107.848

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))

using model chemistry: HF/STO-3G

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	-0.027
2	C	-0.036
3	C	-0.181
4	Cl	-0.160
5	H	0.095
6	H	0.084
7	H	0.072
8	H	0.076
9	H	0.076

	x	y	z	Total
	2.636	0.180	0.000	2.642
CHELPG
AIM
ESP

	x	y	z
x	5.456	-0.639	0.000
y	-0.639	2.901	0.000
z	0.000	0.000	1.203

<r²>	144.563
(<r²>)^1/2	12.023

All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))