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	hartrees
Energy at 0K	-1031.021128
Energy at 298.15K	-1031.022319
HF Energy	-1031.021128
Nuclear repulsion energy	237.460103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3364	52.72
2	A'	3155	3047	0.82
3	A'	2231	2155	27.10
4	A'	1301	1256	17.39
5	A'	987	953	72.75
6	A'	751	725	46.99
7	A'	677	654	34.81
8	A'	458	442	8.99
9	A'	265	256	0.40
10	A'	220	213	4.14
11	A"	1219	1177	15.99
12	A"	755	729	37.87
13	A"	680	657	209.69
14	A"	468	452	4.02
15	A"	158	152	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.676	1.984	0.000
C2	-0.743	1.216	0.000
C3	0.392	0.326	0.000
Cl4	0.392	-0.725	1.496
Cl5	0.392	-0.725	-1.496
H6	-2.504	2.651	0.000
H7	1.342	0.858	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2085	2.6504	3.7221	3.7221	1.0635	3.2210
C2	1.2085		1.4422	2.7009	2.7009	2.2719	2.1152
C3	2.6504	1.4422		1.8284	1.8284	3.7139	1.0893
Cl4	3.7221	2.7009	1.8284		2.9918	4.6932	2.3769
Cl5	3.7221	2.7009	1.8284	2.9918		4.6932	2.3769
H6	1.0635	2.2719	3.7139	4.6932	4.6932		4.2433
H7	3.2210	2.1152	1.0893	2.3769	2.3769	4.2433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.678	C2	C1	H6	179.427
C2	C3	Cl4	110.792	C2	C3	Cl5	110.792
C2	C3	H7	112.609	Cl4	C3	Cl5	109.799
Cl4	C3	H7	106.328	Cl5	C3	H7	106.328

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

using model chemistry: TPSSh/3-21G*

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	-0.320
2	C	0.176
3	C	-0.575
4	Cl	0.040
5	Cl	0.040
6	H	0.300
7	H	0.340

	x	y	z	Total
	-0.370	2.222	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	6.165	-2.797	0.000
y	-2.797	7.106	0.000
z	0.000	0.000	7.031

<r²>	194.740
(<r²>)^1/2	13.955

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

using model chemistry: TPSSh/3-21G*

States and conformations

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