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	hartrees
Energy at 0K	-1035.946443
Energy at 298.15K	-1035.947598
HF Energy	-1035.946443
Nuclear repulsion energy	240.553623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3347	69.97
2	A'	3169	3033	0.63
3	A'	2262	2165	14.43
4	A'	1273	1218	36.04
5	A'	1022	978	52.71
6	A'	715	684	56.49
7	A'	674	645	14.60
8	A'	459	439	6.75
9	A'	269	257	0.42
10	A'	202	193	3.78
11	A"	1228	1175	20.59
12	A"	751	718	214.80
13	A"	687	657	6.16
14	A"	456	436	0.16
15	A"	148	141	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	1.987	0.000
C2	-0.730	1.207	0.000
C3	0.383	0.299	0.000
Cl4	0.383	-0.719	1.476
Cl5	0.383	-0.719	-1.476
H6	-2.449	2.672	0.000
H7	1.328	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1965	2.6325	3.6853	3.6853	1.0619	3.1832
C2	1.1965		1.4362	2.6695	2.6695	2.2584	2.0921
C3	2.6325	1.4362		1.7930	1.7930	3.6944	1.0834
Cl4	3.6853	2.6695	1.7930		2.9520	4.6577	2.3383
Cl5	3.6853	2.6695	1.7930	2.9520		4.6577	2.3383
H6	1.0619	2.2584	3.6944	4.6577	4.6577		4.2023
H7	3.1832	2.0921	1.0834	2.3383	2.3383	4.2023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.542	C2	C1	H6	179.476
C2	C3	Cl4	111.038	C2	C3	Cl5	111.038
C2	C3	H7	111.495	Cl4	C3	Cl5	110.816
Cl4	C3	H7	106.123	Cl5	C3	H7	106.123

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

using model chemistry: B1B95/TZVP

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	-0.079
2	C	-0.034
3	C	-0.189
4	Cl	-0.052
5	Cl	-0.052
6	H	0.182
7	H	0.225

	x	y	z	Total
	-0.232	1.936	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	7.186	-2.533	0.000
y	-2.533	8.212	0.000
z	0.000	0.000	8.002

<r²>	190.759
(<r²>)^1/2	13.812

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

using model chemistry: B1B95/TZVP

States and conformations

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