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	hartrees
Energy at 0K	-1035.844983
Energy at 298.15K	-1035.845858
HF Energy	-1035.844983
Nuclear repulsion energy	235.495680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3395	66.49
2	A'	3072	3065	0.38
3	A'	2157	2152	20.63
4	A'	1224	1221	37.21
5	A'	980	977	64.76
6	A'	661	659	62.92
7	A'	613	611	13.79
8	A'	422	420	10.82
9	A'	248	247	0.22
10	A'	193	193	3.06
11	A"	1166	1163	19.80
12	A"	650	649	213.06
13	A"	606	605	21.68
14	A"	414	413	4.97
15	A"	143	143	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.640	2.026	0.000
C2	-0.728	1.231	0.000
C3	0.383	0.318	0.000
Cl4	0.383	-0.735	1.519
Cl5	0.383	-0.735	-1.519
H6	-2.452	2.721	0.000
H7	1.349	0.822	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2102	2.6480	3.7452	3.7452	1.0683	3.2230
C2	1.2102		1.4380	2.7220	2.7220	2.2785	2.1170
C3	2.6480	1.4380		1.8487	1.8487	3.7163	1.0904
Cl4	3.7452	2.7220	1.8487		3.0389	4.7211	2.3810
Cl5	3.7452	2.7220	1.8487	3.0389		4.7211	2.3810
H6	1.0683	2.2785	3.7163	4.7211	4.7211		4.2491
H7	3.2230	2.1170	1.0904	2.3810	2.3810	4.2491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.383	C2	C1	H6	179.497
C2	C3	Cl4	111.212	C2	C3	Cl5	111.212
C2	C3	H7	112.994	Cl4	C3	Cl5	110.554
Cl4	C3	H7	105.285	Cl5	C3	H7	105.285

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

using model chemistry: BLYP/TZVP

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	-0.082
2	C	-0.004
3	C	-0.207
4	Cl	-0.055
5	Cl	-0.055
6	H	0.179
7	H	0.222

	x	y	z	Total
	-0.325	2.059	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	7.627	-2.925	0.000
y	-2.925	8.988	0.000
z	0.000	0.000	8.788

<r²>	198.105
(<r²>)^1/2	14.075

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

using model chemistry: BLYP/TZVP

States and conformations

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