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	hartrees
Energy at 0K	-145.300438
Energy at 298.15K	-145.301540
HF Energy	-145.300438
Nuclear repulsion energy	111.276890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3353	62.79
2	A'	3209	3084	1.27
3	A'	2209	2123	36.33
4	A'	1269	1219	29.99
5	A'	1023	983	79.75
6	A'	718	690	69.18
7	A'	671	645	30.58
8	A'	439	422	10.97
9	A'	254	244	0.19
10	A'	213	205	3.71
11	A"	1217	1169	12.54
12	A"	730	702	71.16
13	A"	682	656	160.88
14	A"	452	435	2.29
15	A"	156	150	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.664	2.040	0.000
C2	-0.733	1.248	0.000
C3	0.388	0.338	0.000
Cl4	0.388	-0.745	1.536
Cl5	0.388	-0.745	-1.536
H6	-2.481	2.727	0.000
H7	1.354	0.837	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2215	2.6651	3.7843	3.7843	1.0677	3.2483
C2	1.2215		1.4438	2.7545	2.7545	2.2891	2.1274
C3	2.6651	1.4438		1.8794	1.8794	3.7328	1.0871
Cl4	3.7843	2.7545	1.8794		3.0717	4.7581	2.4070
Cl5	3.7843	2.7545	1.8794	3.0717		4.7581	2.4070
H6	1.0677	2.2891	3.7328	4.7581	4.7581		4.2750
H7	3.2483	2.1274	1.0871	2.4070	2.4070	4.2750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.645	C2	C1	H6	179.647
C2	C3	Cl4	111.292	C2	C3	Cl5	111.292
C2	C3	H7	113.649	Cl4	C3	Cl5	109.615
Cl4	C3	H7	105.325	Cl5	C3	H7	105.325

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

using model chemistry: B3LYP/LANL2DZ

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	-0.384
2	C	0.369
3	C	-0.596
4	Cl	-0.003
5	Cl	-0.003
6	H	0.289
7	H	0.328

	x	y	z	Total
	-0.409	2.525	0.000	2.558
CHELPG
AIM
ESP

	x	y	z
x	5.570	-2.873	0.000
y	-2.873	7.080	0.000
z	0.000	0.000	7.097

<r²>	139.464
(<r²>)^1/2	11.809

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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