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	hartrees
Energy at 0K	-577.504022
Energy at 298.15K	-577.508844
HF Energy	-577.504022
Nuclear repulsion energy	141.534700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3084	10.31
2	A'	3182	3043	8.07
3	A'	3136	3000	15.95
4	A'	3048	2915	25.16
5	A'	1737	1661	16.19
6	A'	1498	1433	12.77
7	A'	1428	1366	2.01
8	A'	1328	1270	5.92
9	A'	1281	1225	14.03
10	A'	1127	1078	0.99
11	A'	978	935	35.32
12	A'	817	782	43.42
13	A'	431	412	5.26
14	A'	264	252	0.78
15	A"	3112	2976	17.29
16	A"	1481	1417	9.87
17	A"	1074	1027	0.18
18	A"	965	923	61.14
19	A"	786	752	1.63
20	A"	238	227	0.59
21	A"	196	188	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.465	0.000
C2	0.926	-0.486	0.000
C3	2.401	-0.208	0.000
Cl4	-1.716	0.107	0.000
H5	0.228	1.523	0.000
H6	0.609	-1.525	0.000
H7	2.614	0.862	0.000
H8	2.883	-0.648	0.878
H9	2.883	-0.648	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3272	2.4935	1.7534	1.0826	2.0807	2.6440	3.2132	3.2132
C2	1.3272		1.5007	2.7078	2.1268	1.0862	2.1603	2.1516	2.1516
C3	2.4935	1.5007		4.1292	2.7785	2.2235	1.0918	1.0945	1.0945
Cl4	1.7534	2.7078	4.1292		2.4060	2.8401	4.3958	4.7432	4.7432
H5	1.0826	2.1268	2.7785	2.4060		3.0716	2.4757	3.5410	3.5410
H6	2.0807	1.0862	2.2235	2.8401	3.0716		3.1174	2.5909	2.5909
H7	2.6440	2.1603	1.0918	4.3958	2.4757	3.1174		1.7683	1.7683
H8	3.2132	2.1516	1.0945	4.7432	3.5410	2.5909	1.7683		1.7567
H9	3.2132	2.1516	1.0945	4.7432	3.5410	2.5909	1.7683	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.596	C1	C2	H6	118.778
C2	C1	Cl4	122.441	C2	C1	H5	123.594
C2	C3	H7	111.902	C2	C3	H8	111.036
C2	C3	H9	111.036	C3	C2	H6	117.626
Cl4	C1	H5	113.964	H7	C3	H8	107.954
H7	C3	H9	107.954	H8	C3	H9	106.745

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

using model chemistry: wB97X-D/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	-0.225
2	C	-0.108
3	C	-0.308
4	Cl	-0.066
5	H	0.172
6	H	0.142
7	H	0.123
8	H	0.135
9	H	0.135

	x	y	z	Total
	2.195	0.017	0.000	2.195
CHELPG
AIM
ESP

	x	y	z
x	9.976	-0.890	0.000
y	-0.890	5.862	0.000
z	0.000	0.000	3.860

<r²>	143.615
(<r²>)^1/2	11.984

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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