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	hartrees
Energy at 0K	-577.453442
Energy at 298.15K	-577.458124
HF Energy	-577.453442
Nuclear repulsion energy	140.495888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3107	12.10
2	A'	3128	3074	11.58
3	A'	3068	3015	19.95
4	A'	2974	2923	37.09
5	A'	1654	1626	19.24
6	A'	1463	1438	11.57
7	A'	1388	1364	1.41
8	A'	1295	1273	2.95
9	A'	1251	1229	18.89
10	A'	1092	1073	0.82
11	A'	945	928	36.90
12	A'	773	760	49.18
13	A'	412	405	6.62
14	A'	252	248	0.64
15	A"	3031	2979	19.14
16	A"	1453	1428	8.24
17	A"	1035	1017	0.50
18	A"	925	909	56.17
19	A"	741	728	1.52
20	A"	226	222	0.53
21	A"	190	187	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	0.933	-0.506	0.000
C3	2.410	-0.219	0.000
Cl4	-1.724	0.124	0.000
H5	0.220	1.521	0.000
H6	0.620	-1.552	0.000
H7	2.615	0.860	0.000
H8	2.894	-0.660	0.884
H9	2.894	-0.660	-0.884

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3394	2.5020	1.7550	1.0888	2.1005	2.6463	3.2251	3.2251
C2	1.3394		1.5042	2.7308	2.1486	1.0920	2.1667	2.1568	2.1568
C3	2.5020	1.5042		4.1476	2.7961	2.2320	1.0978	1.1009	1.1009
Cl4	1.7550	2.7308	4.1476		2.3936	2.8818	4.4007	4.7670	4.7670
H5	1.0888	2.1486	2.7961	2.3936		3.0989	2.4841	3.5619	3.5619
H6	2.1005	1.0920	2.2320	2.8818	3.0989		3.1303	2.5983	2.5983
H7	2.6463	2.1667	1.0978	4.4007	2.4841	3.1303		1.7804	1.7804
H8	3.2251	2.1568	1.1009	4.7670	3.5619	2.5983	1.7804		1.7689
H9	3.2251	2.1568	1.1009	4.7670	3.5619	2.5983	1.7804	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.556	C1	C2	H6	118.880
C2	C1	Cl4	122.815	C2	C1	H5	123.240
C2	C3	H7	111.914	C2	C3	H8	111.196
C2	C3	H9	111.196	C3	C2	H6	117.563
Cl4	C1	H5	113.945	H7	C3	H8	107.856
H7	C3	H9	107.856	H8	C3	H9	106.587

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

using model chemistry: B97D3/6-31+G**

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	-0.406
2	C	0.258
3	C	-0.761
4	Cl	0.073
5	H	0.179
6	H	0.157
7	H	0.160
8	H	0.170
9	H	0.170

	x	y	z	Total
	2.083	0.027	0.000	2.083
CHELPG
AIM
ESP

	x	y	z
x	10.733	-1.023	0.000
y	-1.023	6.556	0.000
z	0.000	0.000	5.075

<r²>	145.542
(<r²>)^1/2	12.064

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

using model chemistry: B97D3/6-31+G**

States and conformations

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