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	hartrees
Energy at 0K	-576.684395
Energy at 298.15K	-576.689234
HF Energy	-575.992606
Nuclear repulsion energy	141.593418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3097	7.92
2	A'	3233	3062	4.33
3	A'	3183	3015	11.43
4	A'	3092	2928	16.76
5	A'	1744	1652	14.97
6	A'	1526	1445	8.13
7	A'	1449	1372	1.65
8	A'	1345	1274	2.59
9	A'	1297	1229	17.47
10	A'	1134	1074	0.68
11	A'	988	935	26.54
12	A'	831	787	27.95
13	A'	431	409	3.44
14	A'	261	247	0.81
15	A"	3161	2994	11.75
16	A"	1515	1435	5.81
17	A"	1087	1030	0.78
18	A"	992	939	36.31
19	A"	796	754	0.29
20	A"	239	226	0.08
21	A"	201	190	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.456	0.000
C2	0.917	-0.504	0.000
C3	2.394	-0.226	0.000
Cl4	-1.707	0.127	0.000
H5	0.229	1.512	0.000
H6	0.599	-1.541	0.000
H7	2.599	0.845	0.000
H8	2.870	-0.667	0.880
H9	2.870	-0.667	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3270	2.4889	1.7387	1.0813	2.0850	2.6281	3.2045	3.2045
C2	1.3270		1.5029	2.6989	2.1305	1.0849	2.1567	2.1484	2.1484
C3	2.4889	1.5029		4.1163	2.7768	2.2247	1.0912	1.0931	1.0931
Cl4	1.7387	2.6989	4.1163		2.3806	2.8469	4.3660	4.7281	4.7281
H5	1.0813	2.1305	2.7768	2.3806		3.0763	2.4625	3.5353	3.5353
H6	2.0850	1.0849	2.2247	2.8469	3.0763		3.1139	2.5874	2.5874
H7	2.6281	2.1567	1.0912	4.3660	2.4625	3.1139		1.7703	1.7703
H8	3.2045	2.1484	1.0931	4.7281	3.5353	2.5874	1.7703		1.7599
H9	3.2045	2.1484	1.0931	4.7281	3.5353	2.5874	1.7703	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.045	C1	C2	H6	119.301
C2	C1	Cl4	122.804	C2	C1	H5	124.102
C2	C3	H7	111.497	C2	C3	H8	110.710
C2	C3	H9	110.710	C3	C2	H6	117.655
Cl4	C1	H5	113.094	H7	C3	H8	108.278
H7	C3	H9	108.278	H8	C3	H9	107.219

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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