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	hartrees
Energy at 0K	-576.689106
Energy at 298.15K	-576.693932
HF Energy	-575.992456
Nuclear repulsion energy	141.478149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3090	8.37
2	A'	3224	3054	4.56
3	A'	3169	3002	12.57
4	A'	3080	2918	18.85
5	A'	1729	1638	13.14
6	A'	1522	1442	7.97
7	A'	1446	1370	1.83
8	A'	1340	1269	2.66
9	A'	1292	1224	17.81
10	A'	1132	1072	0.65
11	A'	984	932	27.01
12	A'	825	782	29.45
13	A'	429	407	3.64
14	A'	259	246	0.80
15	A"	3146	2980	13.26
16	A"	1512	1433	5.59
17	A"	1083	1026	0.79
18	A"	986	934	35.84
19	A"	787	746	0.46
20	A"	238	225	0.09
21	A"	201	190	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.469	0.000
C2	0.918	-0.499	0.000
C3	2.402	-0.235	0.000
Cl4	-1.714	0.124	0.000
H5	0.242	1.523	0.000
H6	0.590	-1.533	0.000
H7	2.621	0.834	0.000
H8	2.883	-0.677	0.878
H9	2.883	-0.677	-0.878

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3341	2.5025	1.7484	1.0815	2.0870	2.6465	3.2243	3.2243
C2	1.3341		1.5063	2.7053	2.1320	1.0851	2.1624	2.1592	2.1592
C3	2.5025	1.5063		4.1313	2.7848	2.2285	1.0915	1.0943	1.0943
Cl4	1.7484	2.7053	4.1313		2.4045	2.8383	4.3930	4.7485	4.7485
H5	1.0815	2.1320	2.7848	2.4045		3.0757	2.4770	3.5478	3.5478
H6	2.0870	1.0851	2.2285	2.8383	3.0757		3.1191	2.6003	2.6003
H7	2.6465	2.1624	1.0915	4.3930	2.4770	3.1191		1.7670	1.7670
H8	3.2243	2.1592	1.0943	4.7485	3.5478	2.6003	1.7670		1.7552
H9	3.2243	2.1592	1.0943	4.7485	3.5478	2.6003	1.7670	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.423	C1	C2	H6	118.876
C2	C1	Cl4	122.146	C2	C1	H5	123.574
C2	C3	H7	111.692	C2	C3	H8	111.266
C2	C3	H9	111.266	C3	C2	H6	117.701
Cl4	C1	H5	114.281	H7	C3	H8	107.879
H7	C3	H9	107.879	H8	C3	H9	106.633

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

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

States and conformations

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