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	hartrees
Energy at 0K	-577.567405
Energy at 298.15K	-577.572188
Nuclear repulsion energy	141.013923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3097	11.00
2	A'	3157	3052	7.87
3	A'	3100	2997	17.43
4	A'	3019	2918	26.29
5	A'	1698	1642	17.35
6	A'	1489	1440	11.49
7	A'	1415	1368	1.46
8	A'	1321	1278	2.89
9	A'	1272	1230	19.03
10	A'	1111	1074	1.30
11	A'	962	930	33.28
12	A'	789	763	47.52
13	A'	419	406	6.04
14	A'	256	248	0.78
15	A"	3065	2963	19.56
16	A"	1480	1431	8.84
17	A"	1066	1031	0.35
18	A"	962	930	57.32
19	A"	780	754	1.70
20	A"	234	226	0.34
21	A"	202	195	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	0.934	-0.486	0.000
C3	2.405	-0.189	0.000
Cl4	-1.721	0.100	0.000
H5	0.199	1.517	0.000
H6	0.634	-1.530	0.000
H7	2.603	0.885	0.000
H8	2.890	-0.626	0.880
H9	2.890	-0.626	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3252	2.4898	1.7567	1.0817	2.0823	2.6384	3.2079	3.2079
C2	1.3252		1.5005	2.7189	2.1338	1.0862	2.1593	2.1488	2.1488
C3	2.4898	1.5005		4.1360	2.7893	2.2214	1.0920	1.0951	1.0951
Cl4	1.7567	2.7189	4.1360		2.3859	2.8634	4.3943	4.7495	4.7495
H5	1.0817	2.1338	2.7893	2.3859		3.0777	2.4860	3.5508	3.5508
H6	2.0823	1.0862	2.2214	2.8634	3.0777		3.1156	2.5848	2.5848
H7	2.6384	2.1593	1.0920	4.3943	2.4860	3.1156		1.7713	1.7713
H8	3.2079	2.1488	1.0951	4.7495	3.5508	2.5848	1.7713		1.7594
H9	3.2079	2.1488	1.0951	4.7495	3.5508	2.5848	1.7713	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.439	C1	C2	H6	119.095
C2	C1	Cl4	123.217	C2	C1	H5	124.572
C2	C3	H7	111.832	C2	C3	H8	110.797
C2	C3	H9	110.797	C3	C2	H6	117.466
Cl4	C1	H5	112.211	H7	C3	H8	108.167
H7	C3	H9	108.167	H8	C3	H9	106.898

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

using model chemistry: B3LYP/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	-0.207
2	C	-0.086
3	C	-0.279
4	Cl	-0.072
5	H	0.158
6	H	0.126
7	H	0.112
8	H	0.124
9	H	0.124

	x	y	z	Total
	2.177	0.032	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	10.250	-0.852	0.000
y	-0.852	5.881	0.000
z	0.000	0.000	3.882

<r²>	144.862
(<r²>)^1/2	12.036

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

using model chemistry: B3LYP/6-311G**

States and conformations

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