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	hartrees
Energy at 0K	-1035.675433
Energy at 298.15K	-1035.676572
HF Energy	-1035.675433
Nuclear repulsion energy	239.300242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3348	64.88
2	A'	3151	3020	0.71
3	A'	2250	2157	23.32
4	A'	1277	1224	35.65
5	A'	1019	977	61.37
6	A'	712	682	46.93
7	A'	644	617	24.56
8	A'	460	441	7.66
9	A'	273	262	0.29
10	A'	212	204	2.62
11	A"	1231	1180	21.88
12	A"	742	711	216.94
13	A"	658	631	11.26
14	A"	463	443	0.49
15	A"	154	148	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-1.635	2.014	0.000
C2	-0.728	1.218	0.000
C3	0.382	0.296	0.000
Cl4	0.382	-0.726	1.482
Cl5	0.382	-0.726	-1.482
H6	-2.445	2.708	0.000
H7	1.338	0.820	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2068	2.6499	3.7115	3.7115	1.0670	3.2039
C2	1.2068		1.4433	2.6852	2.6852	2.2738	2.1038
C3	2.6499	1.4433		1.8002	1.8002	3.7169	1.0902
Cl4	3.7115	2.6852	1.8002		2.9638	4.6891	2.3455
Cl5	3.7115	2.6852	1.8002	2.9638		4.6891	2.3455
H6	1.0670	2.2738	3.7169	4.6891	4.6891		4.2284
H7	3.2039	2.1038	1.0902	2.3455	2.3455	4.2284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.493	C2	C1	H6	179.341
C2	C3	Cl4	111.284	C2	C3	Cl5	111.284
C2	C3	H7	111.512	Cl4	C3	Cl5	110.810
Cl4	C3	H7	105.846	Cl5	C3	H7	105.846

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

using model chemistry: B3PW91/6-31G**

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	-0.387
2	C	0.370
3	C	-0.500
4	Cl	0.023
5	Cl	0.023
6	H	0.217
7	H	0.255

	x	y	z	Total
	-0.291	2.091	0.000	2.111
CHELPG
AIM
ESP

	x	y	z
x	6.442	-2.715	0.000
y	-2.715	7.517	0.000
z	0.000	0.000	7.218

<r²>	192.349
(<r²>)^1/2	13.869

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

using model chemistry: B3PW91/6-31G**

States and conformations

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