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	hartrees
Energy at 0K	-1035.800729
Energy at 298.15K	-1035.802002
HF Energy	-1035.800729
Nuclear repulsion energy	239.362836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3335	67.76
2	A'	3162	3013	0.40
3	A'	2276	2168	17.58
4	A'	1274	1213	36.98
5	A'	1024	975	53.28
6	A'	724	690	54.82
7	A'	707	673	6.23
8	A'	469	447	6.18
9	A'	277	264	0.29
10	A'	217	207	3.16
11	A"	1208	1150	19.47
12	A"	778	741	189.08
13	A"	728	694	12.31
14	A"	476	454	0.11
15	A"	158	150	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.653	2.002	0.000
C2	-0.740	1.212	0.000
C3	0.387	0.299	0.000
Cl4	0.387	-0.724	1.478
Cl5	0.387	-0.724	-1.478
H6	-2.471	2.696	0.000
H7	1.340	0.840	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2073	2.6576	3.7121	3.7121	1.0728	3.2108
C2	1.2073		1.4506	2.6842	2.6842	2.2801	2.1130
C3	2.6576	1.4506		1.7977	1.7977	3.7304	1.0956
Cl4	3.7121	2.6842	1.7977		2.9559	4.6961	2.3534
Cl5	3.7121	2.6842	1.7977	2.9559		4.6961	2.3534
H6	1.0728	2.2801	3.7304	4.6961	4.6961		4.2392
H7	3.2108	2.1130	1.0956	2.3534	2.3534	4.2392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.153	C2	C1	H6	179.441
C2	C3	Cl4	110.998	C2	C3	Cl5	110.998
C2	C3	H7	111.412	Cl4	C3	Cl5	110.601
Cl4	C3	H7	106.320	Cl5	C3	H7	106.320

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.348
2	C	0.501
3	C	-0.274
4	Cl	-0.032
5	Cl	-0.032
6	H	0.033
7	H	0.151

	x	y	z	Total
	-0.243	1.931	0.000	1.947
CHELPG
AIM
ESP

	x	y	z
x	6.490	-2.636	0.000
y	-2.636	7.483	0.000
z	0.000	0.000	7.247

<r²>	192.241
(<r²>)^1/2	13.865

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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