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	hartrees
Energy at 0K	-1031.048502
Energy at 298.15K	-1031.049830
HF Energy	-1031.048502
Nuclear repulsion energy	239.599255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3362	61.04
2	A'	3181	3043	1.17
3	A'	2278	2180	23.32
4	A'	1318	1261	14.26
5	A'	1006	963	63.23
6	A'	782	748	38.83
7	A'	701	670	36.44
8	A'	476	455	7.25
9	A'	276	264	0.40
10	A'	228	218	4.30
11	A"	1241	1187	13.93
12	A"	789	755	20.79
13	A"	726	695	209.90
14	A"	492	471	0.12
15	A"	162	155	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.664	1.975	0.000
C2	-0.740	1.209	0.000
C3	0.390	0.315	0.000
Cl4	0.390	-0.721	1.478
Cl5	0.390	-0.721	-1.478
H6	-2.488	2.644	0.000
H7	1.332	0.857	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2013	2.6409	3.6976	3.6976	1.0611	3.1988
C2	1.2013		1.4398	2.6799	2.6799	2.2623	2.1018
C3	2.6409	1.4398		1.8051	1.8051	3.7020	1.0871
Cl4	3.6976	2.6799	1.8051		2.9565	4.6677	2.3584
Cl5	3.6976	2.6799	1.8051	2.9565		4.6677	2.3584
H6	1.0611	2.2623	3.7020	4.6677	4.6677		4.2181
H7	3.1988	2.1018	1.0871	2.3584	2.3584	4.2181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.671	C2	C1	H6	179.394
C2	C3	Cl4	110.854	C2	C3	Cl5	110.854
C2	C3	H7	111.796	Cl4	C3	Cl5	109.954
Cl4	C3	H7	106.606	Cl5	C3	H7	106.606

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

using model chemistry: B1B95/3-21G

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	-0.331
2	C	0.178
3	C	-0.589
4	Cl	0.052
5	Cl	0.052
6	H	0.294
7	H	0.343

	x	y	z	Total
	-0.315	2.131	0.000	2.154
CHELPG
AIM
ESP

	x	y	z
x	6.000	-2.627	0.000
y	-2.627	6.858	0.000
z	0.000	0.000	6.743

<r²>	191.789
(<r²>)^1/2	13.849

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

using model chemistry: B1B95/3-21G

States and conformations

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