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	hartrees
Energy at 0K	-1035.375089
Energy at 298.15K	-1035.376150
HF Energy	-1035.159872
Nuclear repulsion energy	239.052475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3335	57.84
2	A'	3189	3027	0.82
3	A'	2214	2101	27.05
4	A'	1311	1244	37.02
5	A'	1023	971	60.30
6	A'	719	683	42.45
7	A'	611	580	25.92
8	A'	453	430	6.24
9	A'	275	261	0.38
10	A'	207	196	2.07
11	A"	1271	1207	27.25
12	A"	753	715	203.12
13	A"	614	583	12.14
14	A"	448	426	0.45
15	A"	149	141	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.639	2.021	0.000
C2	-0.734	1.216	0.000
C3	0.384	0.298	0.000
Cl4	0.384	-0.728	1.481
Cl5	0.384	-0.728	-1.481
H6	-2.455	2.706	0.000
H7	1.336	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2110	2.6569	3.7205	3.7205	1.0657	3.2073
C2	1.2110		1.4464	2.6877	2.6877	2.2765	2.1072
C3	2.6569	1.4464		1.8020	1.8020	3.7226	1.0873
Cl4	3.7205	2.6877	1.8020		2.9624	4.6955	2.3466
Cl5	3.7205	2.6877	1.8020	2.9624		4.6955	2.3466
H6	1.0657	2.2765	3.7226	4.6955	4.6955		4.2332
H7	3.2073	2.1072	1.0873	2.3466	2.3466	4.2332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.760	C2	C1	H6	178.400
C2	C3	Cl4	111.187	C2	C3	Cl5	111.187
C2	C3	H7	111.752	Cl4	C3	Cl5	110.567
Cl4	C3	H7	105.954	Cl5	C3	H7	105.954

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

using model chemistry: B2PLYP/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	-0.403
2	C	0.349
3	C	-0.468
4	Cl	0.009
5	Cl	0.009
6	H	0.237
7	H	0.267

	x	y	z	Total
	-0.308	2.097	0.000	2.120
CHELPG
AIM
ESP

	x	y	z
x	6.231	-2.559	0.000
y	-2.559	7.296	0.000
z	0.000	0.000	7.080

<r²>	192.955
(<r²>)^1/2	13.891

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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