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	hartrees
Energy at 0K	-577.163151
Energy at 298.15K	-577.167937
Nuclear repulsion energy	144.602012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3134	6.57
2	A'	3089	3071	8.95
3	A'	3075	3057	1.40
4	A'	2967	2950	19.59
5	A'	1662	1652	22.45
6	A'	1401	1393	4.03
7	A'	1344	1336	5.27
8	A'	1283	1276	32.04
9	A'	1201	1194	0.39
10	A'	1054	1048	1.71
11	A'	924	919	22.59
12	A'	741	737	51.03
13	A'	549	546	1.12
14	A'	216	215	1.22
15	A"	3026	3008	11.32
16	A"	1404	1396	7.11
17	A"	1007	1001	0.27
18	A"	895	890	0.61
19	A"	679	675	42.64
20	A"	394	391	2.28
21	A"	130	130	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.924	0.000
C2	-1.250	0.428	0.000
C3	-1.662	-1.010	0.000
Cl4	1.450	-0.063	0.000
H5	0.225	1.999	0.000
H6	-2.051	1.188	0.000
H7	-0.786	-1.686	0.000
H8	-2.285	-1.241	0.890
H9	-2.285	-1.241	-0.890

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3442	2.5491	1.7538	1.0985	2.0681	2.7251	3.2713	3.2713
C2	1.3442		1.4957	2.7439	2.1542	1.1041	2.1640	2.1568	2.1568
C3	2.5491	1.4957		3.2523	3.5509	2.2315	1.1059	1.1110	1.1110
Cl4	1.7538	2.7439	3.2523		2.3983	3.7178	2.7629	4.0166	4.0166
H5	1.0985	2.1542	3.5509	2.3983		2.4163	3.8206	4.1942	4.1942
H6	2.0681	1.1041	2.2315	3.7178	2.4163		3.1393	2.5973	2.5973
H7	2.7251	2.1640	1.1059	2.7629	3.8206	3.1393		1.7989	1.7989
H8	3.2713	2.1568	1.1110	4.0166	4.1942	2.5973	1.7989		1.7791
H9	3.2713	2.1568	1.1110	4.0166	4.1942	2.5973	1.7989	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.612	C1	C2	H6	114.926
C2	C1	Cl4	124.142	C2	C1	H5	123.439
C2	C3	H7	111.691	C2	C3	H8	110.808
C2	C3	H9	110.808	C3	C2	H6	117.462
Cl4	C1	H5	112.418	H7	C3	H8	108.477
H7	C3	H9	108.477	H8	C3	H9	106.394

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

using model chemistry: PBEPBE/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	-0.086
2	C	-0.047
3	C	-0.015
4	Cl	-0.073
5	H	0.055
6	H	0.012
7	H	0.046
8	H	0.054
9	H	0.054

	x	y	z	Total
	-1.535	0.354	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	9.314	0.341	0.000
y	0.341	6.533	0.000
z	0.000	0.000	3.768

<r²>	121.538
(<r²>)^1/2	11.024

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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