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	hartrees
Energy at 0K	-1035.917574
Energy at 298.15K	-1035.918818
HF Energy	-1035.917574
Nuclear repulsion energy	241.329296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3489	68.53
2	A'	3151	3151	1.07
3	A'	2252	2252	10.88
4	A'	1279	1279	28.76
5	A'	1020	1020	49.16
6	A'	721	721	52.08
7	A'	707	707	13.59
8	A'	471	471	6.16
9	A'	273	273	0.32
10	A'	216	216	3.24
11	A"	1221	1221	15.62
12	A"	760	760	181.19
13	A"	715	715	18.22
14	A"	474	474	0.09
15	A"	155	155	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.642	1.983	0.000
C2	-0.732	1.205	0.000
C3	0.384	0.294	0.000
Cl4	0.384	-0.717	1.467
Cl5	0.384	-0.717	-1.467
H6	-2.455	2.667	0.000
H7	1.330	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1971	2.6372	3.6805	3.6805	1.0627	3.1884
C2	1.1971		1.4403	2.6631	2.6631	2.2598	2.0960
C3	2.6372	1.4403		1.7820	1.7820	3.6999	1.0853
Cl4	3.6805	2.6631	1.7820		2.9344	4.6545	2.3302
Cl5	3.6805	2.6631	1.7820	2.9344		4.6545	2.3302
H6	1.0627	2.2598	3.6999	4.6545	4.6545		4.2084
H7	3.1884	2.0960	1.0853	2.3302	2.3302	4.2084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.696	C2	C1	H6	179.541
C2	C3	Cl4	111.032	C2	C3	Cl5	111.032
C2	C3	H7	111.400	Cl4	C3	Cl5	110.845
Cl4	C3	H7	106.164	Cl5	C3	H7	106.164

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.117
2	C	-0.302
3	C	-0.001
4	Cl	-0.086
5	Cl	-0.086
6	H	0.200
7	H	0.157

	x	y	z	Total
	-0.192	1.723	0.000	1.733
CHELPG
AIM
ESP

	x	y	z
x	7.879	-2.450	0.000
y	-2.450	8.865	0.000
z	0.000	0.000	8.638

<r²>	189.701
(<r²>)^1/2	13.773

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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