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	hartrees
Energy at 0K	-1035.779916
Energy at 298.15K	-1035.781051
HF Energy	-1035.779916
Nuclear repulsion energy	239.988282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3489	78.38
2	A'	3170	3170	2.26
3	A'	2276	2276	12.70
4	A'	1249	1249	31.06
5	A'	1017	1017	42.81
6	A'	709	709	45.24
7	A'	671	671	17.75
8	A'	462	462	4.96
9	A'	266	266	0.41
10	A'	191	191	2.65
11	A"	1203	1203	17.46
12	A"	768	768	177.20
13	A"	690	690	14.05
14	A"	460	460	0.36
15	A"	140	140	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.679	1.971	0.000
C2	-0.745	1.207	0.000
C3	0.393	0.304	0.000
Cl4	0.393	-0.717	1.472
Cl5	0.393	-0.717	-1.472
H6	-2.512	2.643	0.000
H7	1.338	0.849	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2066	2.6597	3.6996	3.6996	1.0704	3.2191
C2	1.2066		1.4533	2.6771	2.6771	2.2769	2.1135
C3	2.6597	1.4533		1.7916	1.7916	3.7301	1.0912
Cl4	3.6996	2.6771	1.7916		2.9450	4.6797	2.3483
Cl5	3.6996	2.6771	1.7916	2.9450		4.6797	2.3483
H6	1.0704	2.2769	3.7301	4.6797	4.6797		4.2475
H7	3.2191	2.1135	1.0912	2.3483	2.3483	4.2475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.223	C2	C1	H6	179.705
C2	C3	Cl4	110.753	C2	C3	Cl5	110.753
C2	C3	H7	111.536	Cl4	C3	Cl5	110.546
Cl4	C3	H7	106.550	Cl5	C3	H7	106.550

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.728
2	C	0.199
3	C	-0.617
4	Cl	0.124
5	Cl	0.124
6	H	-0.547
7	H	-0.012

	x	y	z	Total
	-0.251	1.804	0.000	1.821
CHELPG
AIM
ESP

	x	y	z
x	8.937	-2.335	0.000
y	-2.335	9.710	0.000
z	0.000	0.000	9.622

<r²>	191.718
(<r²>)^1/2	13.846

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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