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	hartrees
Energy at 0K	-577.574317
Energy at 298.15K	-577.579106
HF Energy	-577.574317
Nuclear repulsion energy	141.023247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3096	9.38
2	A'	3162	3053	6.75
3	A'	3104	2996	16.61
4	A'	3024	2919	25.94
5	A'	1698	1639	17.73
6	A'	1492	1440	11.53
7	A'	1421	1372	1.58
8	A'	1326	1280	2.45
9	A'	1276	1232	19.16
10	A'	1112	1073	0.99
11	A'	963	930	32.51
12	A'	790	763	44.53
13	A'	420	406	6.29
14	A'	257	248	0.74
15	A"	3069	2963	16.51
16	A"	1483	1431	9.09
17	A"	1071	1034	0.82
18	A"	963	930	53.39
19	A"	784	757	1.28
20	A"	234	226	0.35
21	A"	201	194	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	0.937	-0.480	0.000
C3	2.405	-0.180	0.000
Cl4	-1.722	0.093	0.000
H5	0.197	1.517	0.000
H6	0.641	-1.524	0.000
H7	2.600	0.893	0.000
H8	2.891	-0.614	0.879
H9	2.891	-0.614	-0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3235	2.4873	1.7595	1.0811	2.0799	2.6369	3.2046	3.2046
C2	1.3235		1.4982	2.7204	2.1301	1.0853	2.1568	2.1461	2.1461
C3	2.4873	1.4982		4.1362	2.7848	2.2178	1.0909	1.0939	1.0939
Cl4	1.7595	2.7204	4.1362		2.3899	2.8638	4.3956	4.7486	4.7486
H5	1.0811	2.1301	2.7848	2.3899		3.0738	2.4825	3.5453	3.5453
H6	2.0799	1.0853	2.2178	2.8638	3.0738		3.1117	2.5808	2.5808
H7	2.6369	2.1568	1.0909	4.3956	2.4825	3.1117		1.7690	1.7690
H8	3.2046	2.1461	1.0939	4.7486	3.5453	2.5808	1.7690		1.7576
H9	3.2046	2.1461	1.0939	4.7486	3.5453	2.5808	1.7690	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.525	C1	C2	H6	119.086
C2	C1	Cl4	123.239	C2	C1	H5	124.403
C2	C3	H7	111.857	C2	C3	H8	110.815
C2	C3	H9	110.815	C3	C2	H6	117.389
Cl4	C1	H5	112.358	H7	C3	H8	108.129
H7	C3	H9	108.129	H8	C3	H9	106.908

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

using model chemistry: B3LYP/TZVP

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	-0.133
2	C	-0.091
3	C	-0.381
4	Cl	-0.097
5	H	0.166
6	H	0.149
7	H	0.125
8	H	0.131
9	H	0.131

	x	y	z	Total
	2.074	0.059	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	10.280	-0.909	0.000
y	-0.909	6.258	0.000
z	0.000	0.000	4.685

<r²>	144.769
(<r²>)^1/2	12.032

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

using model chemistry: B3LYP/TZVP

States and conformations

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