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	hartrees
Energy at 0K	-1035.825603
Energy at 298.15K	-1035.826680
HF Energy	-1035.825603
Nuclear repulsion energy	238.071419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3354	57.66
2	A'	3158	3033	0.82
3	A'	2246	2157	27.00
4	A'	1293	1241	38.38
5	A'	1013	973	65.52
6	A'	705	677	46.61
7	A'	626	601	23.76
8	A'	454	436	8.94
9	A'	269	258	0.18
10	A'	213	204	2.37
11	A"	1241	1192	26.06
12	A"	719	690	219.69
13	A"	638	612	6.54
14	A"	457	439	2.33
15	A"	155	149	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.638	2.018	0.000
C2	-0.729	1.225	0.000
C3	0.383	0.304	0.000
Cl4	0.383	-0.730	1.492
Cl5	0.383	-0.730	-1.492
H6	-2.452	2.708	0.000
H7	1.342	0.821	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2061	2.6500	3.7234	3.7234	1.0671	3.2115
C2	1.2061		1.4441	2.6995	2.6995	2.2731	2.1101
C3	2.6500	1.4441		1.8158	1.8158	3.7171	1.0889
Cl4	3.7234	2.6995	1.8158		2.9850	4.6996	2.3561
Cl5	3.7234	2.6995	1.8158	2.9850		4.6996	2.3561
H6	1.0671	2.2731	3.7171	4.6996	4.6996		4.2373
H7	3.2115	2.1101	1.0889	2.3561	2.3561	4.2373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.532	C2	C1	H6	179.229
C2	C3	Cl4	111.296	C2	C3	Cl5	111.296
C2	C3	H7	112.064	Cl4	C3	Cl5	110.563
Cl4	C3	H7	105.673	Cl5	C3	H7	105.673

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

using model chemistry: B3LYP/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	-0.427
2	C	0.432
3	C	-0.493
4	Cl	0.005
5	Cl	0.005
6	H	0.216
7	H	0.263

	x	y	z	Total
	-0.327	2.146	0.000	2.171
CHELPG
AIM
ESP

	x	y	z
x	6.429	-2.734	0.000
y	-2.734	7.535	0.000
z	0.000	0.000	7.288

<r²>	194.069
(<r²>)^1/2	13.931

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

using model chemistry: B3LYP/6-31G*

States and conformations

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