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	hartrees
Energy at 0K	-1035.874392
Energy at 298.15K	-1035.875601
HF Energy	-1035.874392
Nuclear repulsion energy	241.363733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3371	65.50
2	A'	3161	3027	0.67
3	A'	2266	2170	19.34
4	A'	1269	1215	32.71
5	A'	1023	980	49.02
6	A'	722	692	41.55
7	A'	677	648	21.02
8	A'	469	449	5.83
9	A'	270	259	0.22
10	A'	213	204	2.66
11	A"	1213	1162	19.62
12	A"	767	735	183.68
13	A"	691	661	15.87
14	A"	473	453	0.01
15	A"	155	149	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	1.978	0.000
C2	-0.734	1.203	0.000
C3	0.385	0.298	0.000
Cl4	0.385	-0.717	1.466
Cl5	0.385	-0.717	-1.466
H6	-2.463	2.659	0.000
H7	1.334	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1983	2.6376	3.6803	3.6803	1.0621	3.1954
C2	1.1983		1.4394	2.6621	2.6621	2.2604	2.1011
C3	2.6376	1.4394		1.7826	1.7826	3.6997	1.0864
Cl4	3.6803	2.6621	1.7826		2.9311	4.6536	2.3310
Cl5	3.6803	2.6621	1.7826	2.9311		4.6536	2.3310
H6	1.0621	2.2604	3.6997	4.6536	4.6536		4.2151
H7	3.1954	2.1011	1.0864	2.3310	2.3310	4.2151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.670	C2	C1	H6	179.520
C2	C3	Cl4	110.979	C2	C3	Cl5	110.979
C2	C3	H7	111.819	Cl4	C3	Cl5	110.600
Cl4	C3	H7	106.130	Cl5	C3	H7	106.130

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

using model chemistry: B1B95/6-31G(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	-0.429
2	C	0.344
3	C	-0.190
4	Cl	-0.086
5	Cl	-0.086
6	H	0.233
7	H	0.214

	x	y	z	Total
	-0.258	1.879	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	7.271	-2.518	0.000
y	-2.518	8.122	0.000
z	0.000	0.000	7.883

<r²>	189.229
(<r²>)^1/2	13.756

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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