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	hartrees
Energy at 0K	-1035.886214
Energy at 298.15K	-1035.887505
HF Energy	-1035.886214
Nuclear repulsion energy	240.954910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3471	66.80
2	A'	3164	3164	1.73
3	A'	2262	2262	10.58
4	A'	1291	1291	27.70
5	A'	1016	1016	47.23
6	A'	724	724	41.67
7	A'	714	714	19.68
8	A'	473	473	5.73
9	A'	276	276	0.31
10	A'	217	217	3.24
11	A"	1222	1222	17.20
12	A"	780	780	166.16
13	A"	739	739	22.07
14	A"	480	480	0.27
15	A"	158	158	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	1.980	0.000
C2	-0.737	1.208	0.000
C3	0.386	0.297	0.000
Cl4	0.386	-0.718	1.469
Cl5	0.386	-0.718	-1.469
H6	-2.459	2.666	0.000
H7	1.329	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1936	2.6390	3.6839	3.6839	1.0627	3.1893
C2	1.1936		1.4455	2.6700	2.6700	2.2563	2.0991
C3	2.6390	1.4455		1.7861	1.7861	3.7016	1.0839
Cl4	3.6839	2.6700	1.7861		2.9388	4.6586	2.3349
Cl5	3.6839	2.6700	1.7861	2.9388		4.6586	2.3349
H6	1.0627	2.2563	3.7016	4.6586	4.6586		4.2078
H7	3.1893	2.0991	1.0839	2.3349	2.3349	4.2078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.770	C2	C1	H6	179.928
C2	C3	Cl4	110.988	C2	C3	Cl5	110.988
C2	C3	H7	111.371	Cl4	C3	Cl5	110.708
Cl4	C3	H7	106.297	Cl5	C3	H7	106.297

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.111
2	C	-0.235
3	C	0.040
4	Cl	-0.121
5	Cl	-0.121
6	H	0.304
7	H	0.243

	x	y	z	Total
	-0.215	1.776	0.000	1.789
CHELPG
AIM
ESP

	x	y	z
x	9.013	-2.245	0.000
y	-2.245	9.871	0.000
z	0.000	0.000	9.701

<r²>	190.314
(<r²>)^1/2	13.795

All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)