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	hartrees
Energy at 0K	-577.435936
Energy at 298.15K	-577.440725
Nuclear repulsion energy	141.141740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3100	8.85
2	A'	3182	3070	6.83
3	A'	3137	3027	11.61
4	A'	3035	2929	26.00
5	A'	1718	1658	14.89
6	A'	1455	1404	10.77
7	A'	1390	1341	1.04
8	A'	1299	1254	1.71
9	A'	1245	1201	16.19
10	A'	1117	1078	0.22
11	A'	967	933	42.30
12	A'	807	779	36.02
13	A'	425	410	5.01
14	A'	254	245	0.65
15	A"	3102	2993	12.54
16	A"	1446	1395	7.85
17	A"	1048	1011	0.16
18	A"	956	923	45.74
19	A"	773	746	0.80
20	A"	238	229	0.15
21	A"	205	198	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.457	0.000
C2	0.924	-0.504	0.000
C3	2.395	-0.236	0.000
Cl4	-1.712	0.132	0.000
H5	0.229	1.525	0.000
H6	0.597	-1.549	0.000
H7	2.617	0.842	0.000
H8	2.877	-0.685	0.885
H9	2.877	-0.685	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3328	2.4932	1.7429	1.0923	2.0925	2.6454	3.2189	3.2189
C2	1.3328		1.4955	2.7122	2.1441	1.0950	2.1629	2.1515	2.1515
C3	2.4932	1.4955		4.1242	2.7908	2.2268	1.1000	1.1032	1.1032
Cl4	1.7429	2.7122	4.1242		2.3893	2.8567	4.3874	4.7446	4.7446
H5	1.0923	2.1441	2.7908	2.3893		3.0954	2.4834	3.5600	3.5600
H6	2.0925	1.0950	2.2268	2.8567	3.0954		3.1301	2.5935	2.5935
H7	2.6454	2.1629	1.1000	4.3874	2.4834	3.1301		1.7838	1.7838
H8	3.2189	2.1515	1.1032	4.7446	3.5600	2.5935	1.7838		1.7699
H9	3.2189	2.1515	1.1032	4.7446	3.5600	2.5935	1.7838	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.550	C1	C2	H6	118.733
C2	C1	Cl4	123.172	C2	C1	H5	123.987
C2	C3	H7	111.981	C2	C3	H8	110.867
C2	C3	H9	110.867	C3	C2	H6	117.717
Cl4	C1	H5	112.840	H7	C3	H8	108.121
H7	C3	H9	108.121	H8	C3	H9	106.678

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.105
2	C	-0.037
3	C	-0.044
4	Cl	-0.082
5	H	0.064
6	H	0.030
7	H	0.045
8	H	0.065
9	H	0.065

	x	y	z	Total
	1.978	0.021	0.000	1.978
CHELPG
AIM
ESP

	x	y	z
x	9.834	-0.915	0.000
y	-0.915	5.854	0.000
z	0.000	0.000	3.714

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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