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	hartrees
Energy at 0K	-1030.773332
Energy at 298.15K	-1030.774614
HF Energy	-1030.773332
Nuclear repulsion energy	235.185994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3352	61.85
2	A'	3223	3077	1.49
3	A'	2276	2173	40.78
4	A'	1300	1241	21.95
5	A'	1040	992	76.84
6	A'	795	759	37.54
7	A'	678	647	47.55
8	A'	463	442	9.45
9	A'	262	250	0.51
10	A'	224	214	4.95
11	A"	1187	1133	19.68
12	A"	796	760	9.86
13	A"	729	696	231.65
14	A"	482	460	1.15
15	A"	161	153	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.670	1.988	0.000
C2	-0.741	1.223	0.000
C3	0.390	0.357	0.000
Cl4	0.390	-0.733	1.519
Cl5	0.390	-0.733	-1.519
H6	-2.501	2.650	0.000
H7	1.346	0.873	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2035	2.6276	3.7357	3.7357	1.0623	3.2150
C2	1.2035		1.4245	2.7225	2.7225	2.2658	2.1156
C3	2.6276	1.4245		1.8695	1.8695	3.6899	1.0857
Cl4	3.7357	2.7225	1.8695		3.0371	4.7022	2.4081
Cl5	3.7357	2.7225	1.8695	3.0371		4.7022	2.4081
H6	1.0623	2.2658	3.6899	4.7022	4.7022		4.2369
H7	3.2150	2.1156	1.0857	2.4081	2.4081	4.2369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.965	C2	C1	H6	179.106
C2	C3	Cl4	110.761	C2	C3	Cl5	110.761
C2	C3	H7	114.193	Cl4	C3	Cl5	108.642
Cl4	C3	H7	106.094	Cl5	C3	H7	106.094

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

using model chemistry: mPW1PW91/3-21G

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	-0.317
2	C	0.239
3	C	-0.774
4	Cl	0.088
5	Cl	0.088
6	H	0.311
7	H	0.364

	x	y	z	Total
	-0.485	2.672	0.000	2.716
CHELPG
AIM
ESP

	x	y	z
x	5.566	-2.840	0.000
y	-2.840	6.841	0.000
z	0.000	0.000	6.994

<r²>	197.852
(<r²>)^1/2	14.066

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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