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	hartrees
Energy at 0K	-1035.763808
Energy at 298.15K	-1035.764931
HF Energy	-1035.763808
Nuclear repulsion energy	239.485656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3354	71.02
2	A'	3147	3035	0.60
3	A'	2243	2163	15.69
4	A'	1267	1222	36.44
5	A'	1015	979	55.62
6	A'	707	682	57.77
7	A'	666	642	14.93
8	A'	454	438	7.31
9	A'	267	258	0.38
10	A'	202	195	3.72
11	A"	1220	1177	20.38
12	A"	734	708	222.29
13	A"	676	652	3.59
14	A"	451	435
15	A"	147	142	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.635	1.999	0.000
C2	-0.728	1.213	0.000
C3	0.382	0.300	0.000
Cl4	0.382	-0.723	1.485
Cl5	0.382	-0.723	-1.485
H6	-2.445	2.689	0.000
H7	1.333	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1998	2.6370	3.6988	3.6988	1.0645	3.1910
C2	1.1998		1.4375	2.6805	2.6805	2.2643	2.0973
C3	2.6370	1.4375		1.8033	1.8033	3.7015	1.0866
Cl4	3.6988	2.6805	1.8033		2.9700	4.6733	2.3471
Cl5	3.6988	2.6805	1.8033	2.9700		4.6733	2.3471
H6	1.0645	2.2643	3.7015	4.6733	4.6733		4.2124
H7	3.1910	2.0973	1.0866	2.3471	2.3471	4.2124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.479	C2	C1	H6	179.487
C2	C3	Cl4	111.109	C2	C3	Cl5	111.109
C2	C3	H7	111.632	Cl4	C3	Cl5	110.878
Cl4	C3	H7	105.942	Cl5	C3	H7	105.942

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

using model chemistry: B3PW91/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	-0.108
2	C	-0.001
3	C	-0.173
4	Cl	-0.060
5	Cl	-0.060
6	H	0.176
7	H	0.225

	x	y	z	Total
	-0.249	1.976	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	7.232	-2.595	0.000
y	-2.595	8.336	0.000
z	0.000	0.000	8.122

<r²>	192.273
(<r²>)^1/2	13.866

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

using model chemistry: B3PW91/TZVP

States and conformations

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