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	hartrees
Energy at 0K	-1030.592694
Energy at 298.15K	-1030.594020
HF Energy	-1030.592694
Nuclear repulsion energy	239.248757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3366	61.98
2	A'	3170	3043	1.22
3	A'	2274	2182	23.88
4	A'	1319	1266	14.15
5	A'	1010	970	63.85
6	A'	780	749	40.20
7	A'	704	675	35.89
8	A'	477	458	7.34
9	A'	278	266	0.39
10	A'	228	219	4.29
11	A"	1241	1191	13.68
12	A"	785	754	19.43
13	A"	730	701	212.81
14	A"	494	474	0.16
15	A"	162	156	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.664	1.980	0.000
C2	-0.739	1.210	0.000
C3	0.389	0.315	0.000
Cl4	0.389	-0.722	1.481
Cl5	0.389	-0.722	-1.481
H6	-2.489	2.651	0.000
H7	1.335	0.857	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2036	2.6437	3.7024	3.7024	1.0631	3.2026
C2	1.2036		1.4403	2.6827	2.6827	2.2667	2.1039
C3	2.6437	1.4403		1.8076	1.8076	3.7068	1.0902
Cl4	3.7024	2.6827	1.8076		2.9625	4.6743	2.3620
Cl5	3.7024	2.6827	1.8076	2.9625		4.6743	2.3620
H6	1.0631	2.2667	3.7068	4.6743	4.6743		4.2238
H7	3.2026	2.1039	1.0902	2.3620	2.3620	4.2238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.663	C2	C1	H6	179.363
C2	C3	Cl4	110.873	C2	C3	Cl5	110.873
C2	C3	H7	111.751	Cl4	C3	Cl5	110.057
Cl4	C3	H7	106.557	Cl5	C3	H7	106.557

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

using model chemistry: HSEh1PBE/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	-0.332
2	C	0.181
3	C	-0.606
4	Cl	0.054
5	Cl	0.054
6	H	0.303
7	H	0.347

	x	y	z	Total
	-0.316	2.134	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	6.011	-2.647	0.000
y	-2.647	6.892	0.000
z	0.000	0.000	6.778

<r²>	192.380
(<r²>)^1/2	13.870

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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