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	hartrees
Energy at 0K	-575.741267
Energy at 298.15K
HF Energy	-575.741267
Nuclear repulsion energy	143.015602

Atom	x (Å)	y (Å)	z (Å)
C1	-1.706	-0.776	0.033
C2	-1.290	0.477	-0.059
C3	0.099	0.953	0.075
Cl4	1.327	-0.337	-0.031
H5	-0.996	-1.585	0.227
H6	-2.760	-1.031	-0.081
H7	-2.010	1.282	-0.254
H8	0.339	1.685	-0.712
H9	0.248	1.454	1.044

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3227	2.4998	3.0647	1.0937	1.0910	2.0999	3.2847	3.1326
C2	1.3227		1.4749	2.7405	2.1020	2.1060	1.0978	2.1307	2.1307
C3	2.4998	1.4749		1.7840	2.7687	3.4841	2.1600	1.1011	1.1011
Cl4	3.0647	2.7405	1.7840		2.6495	4.1458	3.7155	2.3509	2.3508
H5	1.0937	2.1020	2.7687	2.6495		1.8745	3.0790	3.6545	3.3841
H6	1.0910	2.1060	3.4841	4.1458	1.8745		2.4381	4.1688	4.0614
H7	2.0999	1.0978	2.1600	3.7155	3.0790	2.4381		2.4268	2.6109
H8	3.2847	2.1307	1.1011	2.3509	3.6545	4.1688	2.4268		1.7740
H9	3.1326	2.1307	1.1011	2.3508	3.3841	4.0614	2.6109	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.557	C1	C2	H7	120.066
C2	C1	H5	120.601	C2	C1	H6	121.213
C2	C3	Cl4	114.144	C2	C3	H8	110.774
C2	C3	H9	110.774	C3	C2	H7	113.378
Cl4	C3	H8	106.743	Cl4	C3	H9	106.739
H5	C1	H6	118.186	H8	C3	H9	107.328

Number	Element	Mulliken
1	C	-0.342
2	C	-0.157
3	C	-0.379
4	Cl	-0.095
5	H	0.158
6	H	0.162
7	H	0.204
8	H	0.225
9	H	0.225

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)

using model chemistry: SVWN/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.680	0.875	0.001	1.894
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	135.442
(<r²>)^1/2	11.638

All results from a given calculation for C3H5Cl (1-Propene, 3-chloro-)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for C₃H₅Cl (1-Propene, 3-chloro-)