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	hartrees
Energy at 0K	-576.004694
Energy at 298.15K	-576.009703
Nuclear repulsion energy	141.634317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3075	11.03
2	A'	3337	3030	7.06
3	A'	3269	2968	21.11
4	A'	3178	2886	35.91
5	A'	1864	1692	13.75
6	A'	1585	1440	9.98
7	A'	1524	1384	2.40
8	A'	1414	1284	3.69
9	A'	1360	1235	21.27
10	A'	1191	1082	0.74
11	A'	1025	930	29.56
12	A'	854	775	47.67
13	A'	451	410	6.25
14	A'	277	252	0.84
15	A"	3242	2943	25.16
16	A"	1576	1431	7.17
17	A"	1165	1057	2.50
18	A"	1059	961	50.04
19	A"	865	785	1.14
20	A"	254	231	0.10
21	A"	220	200	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.456	0.000
C2	0.922	-0.485	0.000
C3	2.397	-0.204	0.000
Cl4	-1.711	0.108	0.000
H5	0.213	1.515	0.000
H6	0.613	-1.524	0.000
H7	2.603	0.867	0.000
H8	2.870	-0.646	0.880
H9	2.870	-0.646	-0.880

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3171	2.4858	1.7456	1.0800	2.0724	2.6352	3.1978	3.1978
C2	1.3171		1.5014	2.6983	2.1215	1.0842	2.1573	2.1441	2.1441
C3	2.4858	1.5014		4.1190	2.7790	2.2195	1.0904	1.0927	1.0927
Cl4	1.7456	2.6983	4.1190		2.3828	2.8390	4.3798	4.7251	4.7251
H5	1.0800	2.1215	2.7790	2.3828		3.0649	2.4765	3.5360	3.5360
H6	2.0724	1.0842	2.2195	2.8390	3.0649		3.1111	2.5776	2.5776
H7	2.6352	2.1573	1.0904	4.3798	2.4765	3.1111		1.7701	1.7701
H8	3.1978	2.1441	1.0927	4.7251	3.5360	2.5776	1.7701		1.7603
H9	3.1978	2.1441	1.0927	4.7251	3.5360	2.5776	1.7701	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.625	C1	C2	H6	119.009
C2	C1	Cl4	122.921	C2	C1	H5	124.224
C2	C3	H7	111.698	C2	C3	H8	110.492
C2	C3	H9	110.492	C3	C2	H6	117.366
Cl4	C1	H5	112.855	H7	C3	H8	108.353
H7	C3	H9	108.353	H8	C3	H9	107.311

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

using model chemistry: HF/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	-0.082
2	C	-0.059
3	C	0.008
4	Cl	-0.120
5	H	0.071
6	H	0.044
7	H	0.036
8	H	0.051
9	H	0.051

	x	y	z
x	9.269	-0.972	0.000
y	-0.972	5.695	0.000
z	0.000	0.000	3.632

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/cc-pVDZ

States and conformations

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