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	hartrees
Energy at 0K	-576.531880
Energy at 298.15K	-576.536686
HF Energy	-575.972330
Nuclear repulsion energy	141.173105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3065	9.56
2	A'	3202	3024	7.97
3	A'	3151	2975	16.41
4	A'	3066	2896	22.85
5	A'	1746	1648	15.59
6	A'	1543	1457	8.76
7	A'	1471	1389	2.13
8	A'	1354	1279	4.77
9	A'	1319	1245	13.72
10	A'	1148	1084	1.11
11	A'	997	942	24.43
12	A'	838	792	30.06
13	A'	432	408	3.73
14	A'	265	250	0.73
15	A"	3131	2957	19.09
16	A"	1530	1445	6.76
17	A"	1097	1035	0.29
18	A"	973	919	47.10
19	A"	773	730	0.61
20	A"	237	224	0.18
21	A"	192	181	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.467	0.000
C2	0.921	-0.506	0.000
C3	2.407	-0.247	0.000
Cl4	-1.718	0.135	0.000
H5	0.245	1.525	0.000
H6	0.590	-1.545	0.000
H7	2.632	0.825	0.000
H8	2.889	-0.691	0.881
H9	2.889	-0.691	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3396	2.5106	1.7501	1.0859	2.0964	2.6558	3.2351	3.2351
C2	1.3396		1.5084	2.7157	2.1402	1.0899	2.1674	2.1646	2.1646
C3	2.5106	1.5084		4.1428	2.7952	2.2321	1.0953	1.0980	1.0980
Cl4	1.7501	2.7157	4.1428		2.4058	2.8549	4.4043	4.7633	4.7633
H5	1.0859	2.1402	2.7952	2.4058		3.0888	2.4870	3.5606	3.5606
H6	2.0964	1.0899	2.2321	2.8549	3.0888		3.1273	2.6056	2.6056
H7	2.6558	2.1674	1.0953	4.4043	2.4870	3.1273		1.7720	1.7720
H8	3.2351	2.1646	1.0980	4.7633	3.5606	2.6056	1.7720		1.7616
H9	3.2351	2.1646	1.0980	4.7633	3.5606	2.6056	1.7720	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.547	C1	C2	H6	118.934
C2	C1	Cl4	122.480	C2	C1	H5	123.527
C2	C3	H7	111.717	C2	C3	H8	111.323
C2	C3	H9	111.323	C3	C2	H6	117.518
Cl4	C1	H5	113.993	H7	C3	H8	107.784
H7	C3	H9	107.784	H8	C3	H9	106.675

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

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

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