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	hartrees
Energy at 0K	-577.504892
Energy at 298.15K	-577.509697
Nuclear repulsion energy	141.537060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3096	9.30
2	A'	3191	3067	7.40
3	A'	3148	3026	11.74
4	A'	3047	2928	25.22
5	A'	1731	1664	14.93
6	A'	1454	1397	10.54
7	A'	1389	1335	1.03
8	A'	1299	1248	1.96
9	A'	1244	1196	16.48
10	A'	1121	1078	0.30
11	A'	969	932	43.11
12	A'	813	782	34.29
13	A'	427	410	4.76
14	A'	255	245	0.72
15	A"	3114	2993	12.54
16	A"	1444	1388	7.44
17	A"	1046	1006	0.23
18	A"	959	922	43.29
19	A"	776	746	0.62
20	A"	240	231	0.09
21	A"	208	200	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	0.920	-0.506	0.000
C3	2.388	-0.238	0.000
Cl4	-1.707	0.135	0.000
H5	0.234	1.519	0.000
H6	0.591	-1.548	0.000
H7	2.607	0.838	0.000
H8	2.869	-0.686	0.883
H9	2.869	-0.686	-0.883

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3300	2.4861	1.7366	1.0905	2.0875	2.6348	3.2110	3.2110
C2	1.3300		1.4916	2.7045	2.1381	1.0930	2.1561	2.1469	2.1469
C3	2.4861	1.4916		4.1118	2.7793	2.2238	1.0979	1.1008	1.1008
Cl4	1.7366	2.7045	4.1118		2.3845	2.8482	4.3706	4.7322	4.7322
H5	1.0905	2.1381	2.7793	2.3845		3.0878	2.4681	3.5472	3.5472
H6	2.0875	1.0930	2.2238	2.8482	3.0878		3.1235	2.5911	2.5911
H7	2.6348	2.1561	1.0979	4.3706	2.4681	3.1235		1.7805	1.7805
H8	3.2110	2.1469	1.1008	4.7322	3.5472	2.5911	1.7805		1.7662
H9	3.2110	2.1469	1.1008	4.7322	3.5472	2.5911	1.7805	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.450	C1	C2	H6	118.652
C2	C1	Cl4	123.201	C2	C1	H5	123.789
C2	C3	H7	111.842	C2	C3	H8	110.914
C2	C3	H9	110.914	C3	C2	H6	117.898
Cl4	C1	H5	113.010	H7	C3	H8	108.145
H7	C3	H9	108.145	H8	C3	H9	106.680

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

using model chemistry: B1B95/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	-0.092
2	C	-0.028
3	C	-0.005
4	Cl	-0.079
5	H	0.050
6	H	0.015
7	H	0.032
8	H	0.053
9	H	0.053

	x	y	z	Total
	1.938	0.020	0.000	1.938
CHELPG
AIM
ESP

	x	y	z
x	9.782	-0.903	0.000
y	-0.903	5.857	0.000
z	0.000	0.000	3.713

<r²>	143.135
(<r²>)^1/2	11.964

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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