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	hartrees
Energy at 0K	-46.809007
Energy at 298.15K	-46.810415
HF Energy	-46.809007
Nuclear repulsion energy	70.938759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3311	69.97
2	A'	3408	3072	1.32
3	A'	2385	2150	27.24
4	A'	1393	1256	54.25
5	A'	1079	973	76.67
6	A'	832	750	71.79
7	A'	734	662	40.78
8	A'	474	427	9.65
9	A'	282	254	0.53
10	A'	217	195	5.40
11	A"	1344	1212	40.98
12	A"	852	768	83.86
13	A"	800	721	196.60
14	A"	496	447	0.85
15	A"	161	145	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.691	2.026	0.000
C2	-0.745	1.247	0.000
C3	0.395	0.322	0.000
Cl4	0.395	-0.739	1.515
Cl5	0.395	-0.739	-1.515
H6	-2.509	2.696	0.000
H7	1.338	0.842	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2255	2.6933	3.7801	3.7801	1.0572	3.2525
C2	1.2255		1.4678	2.7451	2.7451	2.2827	2.1225
C3	2.6933	1.4678		1.8493	1.8493	3.7504	1.0770
Cl4	3.7801	2.7451	1.8493		3.0295	4.7458	2.3838
Cl5	3.7801	2.7451	1.8493	3.0295		4.7458	2.3838
H6	1.0572	2.2827	3.7504	4.7458	4.7458		4.2706
H7	3.2525	2.1225	1.0770	2.3838	2.3838	4.2706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.544	C2	C1	H6	179.827
C2	C3	Cl4	111.179	C2	C3	Cl5	111.179
C2	C3	H7	112.121	Cl4	C3	Cl5	109.984
Cl4	C3	H7	106.068	Cl5	C3	H7	106.068

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

using model chemistry: HF/CEP-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	-0.354
2	C	-0.024
3	C	-0.254
4	Cl	-0.003
5	Cl	-0.003
6	H	0.379
7	H	0.258

	x	y	z	Total
	-0.392	2.712	0.000	2.740
CHELPG
AIM
ESP

	x	y	z
x	5.444	-2.689	0.000
y	-2.689	6.811	0.000
z	0.000	0.000	7.346

<r²>	120.906
(<r²>)^1/2	10.996

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

using model chemistry: HF/CEP-31G

States and conformations

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