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	hartrees
Energy at 0K	-577.465437
Energy at 298.15K	-577.470231
Nuclear repulsion energy	141.531732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3090	10.80
2	A'	3169	3052	7.77
3	A'	3120	3004	14.88
4	A'	3029	2917	24.82
5	A'	1709	1646	17.30
6	A'	1481	1427	12.47
7	A'	1406	1354	1.84
8	A'	1317	1268	3.11
9	A'	1268	1221	16.18
10	A'	1117	1076	0.71
11	A'	968	932	40.31
12	A'	805	775	42.87
13	A'	424	408	5.17
14	A'	255	245	0.76
15	A"	3085	2972	16.30
16	A"	1472	1418	9.69
17	A"	1059	1020	0.27
18	A"	962	927	60.44
19	A"	780	752	1.40
20	A"	236	227	0.46
21	A"	201	194	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	0.925	-0.498	0.000
C3	2.393	-0.216	0.000
Cl4	-1.711	0.121	0.000
H5	0.216	1.513	0.000
H6	0.611	-1.539	0.000
H7	2.601	0.856	0.000
H8	2.874	-0.658	0.880
H9	2.874	-0.658	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3255	2.4845	1.7424	1.0831	2.0820	2.6326	3.2036	3.2036
C2	1.3255		1.4950	2.7072	2.1323	1.0871	2.1549	2.1443	2.1443
C3	2.4845	1.4950		4.1176	2.7805	2.2191	1.0923	1.0954	1.0954
Cl4	1.7424	2.7072	4.1176		2.3769	2.8538	4.3742	4.7326	4.7326
H5	1.0831	2.1323	2.7805	2.3769		3.0772	2.4744	3.5427	3.5427
H6	2.0820	1.0871	2.2191	2.8538	3.0772		3.1138	2.5828	2.5828
H7	2.6326	2.1549	1.0923	4.3742	2.4744	3.1138		1.7718	1.7718
H8	3.2036	2.1443	1.0954	4.7326	3.5427	2.5828	1.7718		1.7597
H9	3.2036	2.1443	1.0954	4.7326	3.5427	2.5828	1.7718	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.391	C1	C2	H6	118.972
C2	C1	Cl4	123.300	C2	C1	H5	124.261
C2	C3	H7	111.848	C2	C3	H8	110.802
C2	C3	H9	110.802	C3	C2	H6	117.637
Cl4	C1	H5	112.438	H7	C3	H8	108.164
H7	C3	H9	108.164	H8	C3	H9	106.877

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

using model chemistry: B3PW91/6-311G**

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	-0.227
2	C	-0.109
3	C	-0.315
4	Cl	-0.062
5	H	0.171
6	H	0.139
7	H	0.126
8	H	0.138
9	H	0.138

	x	y	z	Total
	2.131	0.003	0.000	2.131
CHELPG
AIM
ESP

	x	y	z
x	10.147	-0.907	0.000
y	-0.907	5.862	0.000
z	0.000	0.000	3.872

<r²>	143.632
(<r²>)^1/2	11.985

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

using model chemistry: B3PW91/6-311G**

States and conformations

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