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	hartrees
Energy at 0K	-576.552551
Energy at 298.15K	-576.557397
HF Energy	-575.981127
Nuclear repulsion energy	141.854293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3083	10.14
2	A'	3267	3052	7.05
3	A'	3230	3018	13.71
4	A'	3126	2921	21.36
5	A'	1733	1619	20.53
6	A'	1553	1451	8.06
7	A'	1470	1373	1.84
8	A'	1357	1268	5.63
9	A'	1319	1233	14.46
10	A'	1155	1079	0.91
11	A'	1002	936	29.07
12	A'	847	792	28.86
13	A'	434	406	3.48
14	A'	265	248	0.72
15	A"	3210	2999	15.79
16	A"	1539	1438	5.79
17	A"	1095	1023	0.34
18	A"	989	924	44.82
19	A"	772	721	0.24
20	A"	241	226	0.14
21	A"	199	186	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.448	0.000
C2	0.916	-0.521	0.000
C3	2.386	-0.242	0.000
Cl4	-1.704	0.145	0.000
H5	0.250	1.498	0.000
H6	0.593	-1.553	0.000
H7	2.584	0.828	0.000
H8	2.863	-0.676	0.877
H9	2.863	-0.676	-0.877

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3333	2.4832	1.7305	1.0796	2.0873	2.6114	3.1985	3.1985
C2	1.3333		1.4953	2.7034	2.1261	1.0825	2.1441	2.1409	2.1409
C3	2.4832	1.4953		4.1076	2.7549	2.2214	1.0877	1.0893	1.0893
Cl4	1.7305	2.7034	4.1076		2.3763	2.8563	4.3414	4.7223	4.7223
H5	1.0796	2.1261	2.7549	2.3763		3.0709	2.4284	3.5111	3.5111
H6	2.0873	1.0825	2.2214	2.8563	3.0709		3.1038	2.5874	2.5874
H7	2.6114	2.1441	1.0877	4.3414	2.4284	3.1038		1.7633	1.7633
H8	3.1985	2.1409	1.0893	4.7223	3.5111	2.5874	1.7633		1.7548
H9	3.1985	2.1409	1.0893	4.7223	3.5111	2.5874	1.7633	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.673	C1	C2	H6	119.178
C2	C1	Cl4	123.337	C2	C1	H5	123.212
C2	C3	H7	111.239	C2	C3	H8	110.880
C2	C3	H9	110.880	C3	C2	H6	118.148
Cl4	C1	H5	113.451	H7	C3	H8	108.191
H7	C3	H9	108.191	H8	C3	H9	107.316

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: MP2=FULL/6-31G**

States and conformations

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