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	hartrees
Energy at 0K	-577.459201
Energy at 298.15K	-577.463963
Nuclear repulsion energy	138.788772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3142	7.70
2	A'	3192	3071	7.65
3	A'	3129	3010	17.73
4	A'	3037	2922	27.63
5	A'	1720	1654	17.88
6	A'	1534	1476	12.42
7	A'	1465	1410	1.56
8	A'	1346	1295	2.87
9	A'	1288	1239	24.44
10	A'	1130	1087	2.68
11	A'	984	946	23.34
12	A'	756	727	49.55
13	A'	407	392	8.63
14	A'	256	246	0.72
15	A"	3095	2977	21.13
16	A"	1526	1468	10.56
17	A"	1102	1060	0.07
18	A"	978	941	66.64
19	A"	798	768	2.75
20	A"	231	222	0.11
21	A"	199	192	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.470	0.000
C2	0.987	-0.422	0.000
C3	2.443	-0.039	0.000
Cl4	-1.760	-0.016	0.000
H5	0.111	1.546	0.000
H6	0.751	-1.484	0.000
H7	2.579	1.047	0.000
H8	2.954	-0.446	0.882
H9	2.954	-0.446	-0.882

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3303	2.4957	1.8262	1.0815	2.0939	2.6428	3.2160	3.2160
C2	1.3303		1.5060	2.7771	2.1540	1.0879	2.1666	2.1561	2.1561
C3	2.4957	1.5060		4.2037	2.8198	2.2248	1.0947	1.0977	1.0977
Cl4	1.8262	2.7771	4.2037		2.4374	2.9098	4.4678	4.8154	4.8154
H5	1.0815	2.1540	2.8198	2.4374		3.0971	2.5179	3.5815	3.5815
H6	2.0939	1.0879	2.2248	2.9098	3.0971		3.1221	2.5897	2.5897
H7	2.6428	2.1666	1.0947	4.4678	2.5179	3.1221		1.7743	1.7743
H8	3.2160	2.1561	1.0977	4.8154	3.5815	2.5897	1.7743		1.7650
H9	3.2160	2.1561	1.0977	4.8154	3.5815	2.5897	1.7743	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.149	C1	C2	H6	119.637
C2	C1	Cl4	122.455	C2	C1	H5	126.223
C2	C3	H7	111.862	C2	C3	H8	110.833
C2	C3	H9	110.833	C3	C2	H6	117.214
Cl4	C1	H5	111.322	H7	C3	H8	108.056
H7	C3	H9	108.056	H8	C3	H9	107.015

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

using model chemistry: B3LYP/6-31G

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	-0.344
2	C	-0.010
3	C	-0.458
4	Cl	0.005
5	H	0.180
6	H	0.156
7	H	0.150
8	H	0.160
9	H	0.160

	x	y	z	Total
	2.620	0.235	0.000	2.630
CHELPG
AIM
ESP

	x	y	z
x	9.625	-0.544	0.000
y	-0.544	5.234	0.000
z	0.000	0.000	3.101

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G

States and conformations

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