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	hartrees
Energy at 0K	-1035.759381
Energy at 298.15K	-1035.760281
HF Energy	-1035.759381
Nuclear repulsion energy	236.403235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3411	62.20
2	A'	3062	3045	0.36
3	A'	2164	2153	29.37
4	A'	1219	1212	36.05
5	A'	983	977	60.57
6	A'	666	663	46.97
7	A'	590	586	21.15
8	A'	430	427	10.84
9	A'	250	249	0.05
10	A'	201	200	2.03
11	A"	1155	1149	20.10
12	A"	657	653	211.13
13	A"	600	597	0.54
14	A"	430	427	8.37
15	A"	150	149	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	2.014	0.000
C2	-0.731	1.226	0.000
C3	0.385	0.317	0.000
Cl4	0.385	-0.731	1.508
Cl5	0.385	-0.731	-1.508
H6	-2.468	2.703	0.000
H7	1.356	0.822	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2117	2.6512	3.7367	3.7367	1.0680	3.2356
C2	1.2117		1.4397	2.7120	2.7120	2.2797	2.1261
C3	2.6512	1.4397		1.8373	1.8373	3.7192	1.0941
Cl4	3.7367	2.7120	1.8373		3.0170	4.7129	2.3730
Cl5	3.7367	2.7120	1.8373	3.0170		4.7129	2.3730
H6	1.0680	2.2797	3.7192	4.7129	4.7129		4.2617
H7	3.2356	2.1261	1.0941	2.3730	2.3730	4.2617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.606	C2	C1	H6	179.630
C2	C3	Cl4	111.124	C2	C3	Cl5	111.124
C2	C3	H7	113.385	Cl4	C3	Cl5	110.382
Cl4	C3	H7	105.266	Cl5	C3	H7	105.266

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.410
2	C	0.422
3	C	-0.171
4	Cl	-0.114
5	Cl	-0.114
6	H	0.203
7	H	0.182

	x	y	z	Total
	-0.362	2.055	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	7.589	-2.853	0.000
y	-2.853	8.706	0.000
z	0.000	0.000	8.466

<r²>	196.143
(<r²>)^1/2	14.005

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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