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	hartrees
Energy at 0K	-34.032107
Energy at 298.15K	-34.037088
Nuclear repulsion energy	58.660878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3077	16.01
2	A'	3379	3035	16.05
3	A'	3304	2967	40.19
4	A'	3221	2892	52.87
5	A'	1866	1675	17.00
6	A'	1618	1453	9.15
7	A'	1552	1394	3.83
8	A'	1431	1285	6.70
9	A'	1375	1235	24.58
10	A'	1203	1080	0.73
11	A'	1028	923	27.49
12	A'	868	779	50.53
13	A'	447	402	5.95
14	A'	274	247	0.83
15	A"	3279	2944	47.84
16	A"	1609	1445	7.68
17	A"	1177	1057	8.46
18	A"	1078	968	61.11
19	A"	877	787	2.79
20	A"	252	226	0.29
21	A"	216	194	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	0.923	-0.510	0.000
C3	2.413	-0.224	0.000
Cl4	-1.720	0.127	0.000
H5	0.225	1.514	0.000
H6	0.606	-1.544	0.000
H7	2.616	0.846	0.000
H8	2.884	-0.665	0.881
H9	2.884	-0.665	-0.881

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3393	2.5085	1.7518	1.0777	2.0937	2.6445	3.2189	3.2189
C2	1.3393		1.5172	2.7188	2.1408	1.0815	2.1691	2.1553	2.1553
C3	2.5085	1.5172		4.1481	2.7943	2.2377	1.0895	1.0921	1.0921
Cl4	1.7518	2.7188	4.1481		2.3891	2.8638	4.3952	4.7539	4.7539
H5	1.0777	2.1408	2.7943	2.3891		3.0815	2.4822	3.5488	3.5488
H6	2.0937	1.0815	2.2377	2.8638	3.0815		3.1230	2.5957	2.5957
H7	2.6445	2.1691	1.0895	4.3952	2.4822	3.1230		1.7700	1.7700
H8	3.2189	2.1553	1.0921	4.7539	3.5488	2.5957	1.7700		1.7625
H9	3.2189	2.1553	1.0921	4.7539	3.5488	2.5957	1.7700	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.732	C1	C2	H6	119.360
C2	C1	Cl4	122.619	C2	C1	H5	124.338
C2	C3	H7	111.582	C2	C3	H8	110.321
C2	C3	H9	110.321	C3	C2	H6	117.908
Cl4	C1	H5	113.043	H7	C3	H8	108.451
H7	C3	H9	108.451	H8	C3	H9	107.599

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.308
2	C	-0.060
3	C	-0.412
4	Cl	-0.168
5	H	0.281
6	H	0.283
7	H	0.142
8	H	0.122
9	H	0.122

	x	y	z	Total
	2.379	0.012	0.000	2.379
CHELPG
AIM
ESP

	x	y	z
x	9.274	-1.140	0.000
y	-1.140	5.454	0.000
z	0.000	0.000	3.606

<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/CEP-31G*

States and conformations

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