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	hartrees
Energy at 0K	-1035.744212
Energy at 298.15K	-1035.745053
HF Energy	-1035.744212
Nuclear repulsion energy	235.214917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3386	53.49
2	A'	3074	3049	0.99
3	A'	2165	2148	32.57
4	A'	1245	1235	39.97
5	A'	985	977	72.32
6	A'	667	662	48.56
7	A'	564	559	23.00
8	A'	426	423	13.92
9	A'	253	251	0.06
10	A'	203	202	1.92
11	A"	1187	1177	24.28
12	A"	652	647	228.55
13	A"	569	565	0.51
14	A"	424	421	12.55
15	A"	151	149	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	2.036	0.000
C2	-0.729	1.236	0.000
C3	0.384	0.316	0.000
Cl4	0.384	-0.738	1.517
Cl5	0.384	-0.738	-1.517
H6	-2.465	2.730	0.000
H7	1.357	0.820	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2175	2.6614	3.7576	3.7576	1.0731	3.2403
C2	1.2175		1.4442	2.7267	2.7267	2.2905	2.1272
C3	2.6614	1.4442		1.8469	1.8469	3.7345	1.0959
Cl4	3.7576	2.7267	1.8469		3.0338	4.7376	2.3822
Cl5	3.7576	2.7267	1.8469	3.0338		4.7376	2.3822
H6	1.0731	2.2905	3.7345	4.7376	4.7376		4.2727
H7	3.2403	2.1272	1.0959	2.3822	2.3822	4.2727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.456	C2	C1	H6	179.168
C2	C3	Cl4	111.309	C2	C3	Cl5	111.309
C2	C3	H7	113.026	Cl4	C3	Cl5	110.438
Cl4	C3	H7	105.220	Cl5	C3	H7	105.220

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

using model chemistry: BLYP/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	-0.406
2	C	0.487
3	C	-0.495
4	Cl	-0.007
5	Cl	-0.007
6	H	0.183
7	H	0.245

	x	y	z	Total
	-0.396	2.229	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	6.704	-3.011	0.000
y	-3.011	7.984	0.000
z	0.000	0.000	7.717

<r²>	198.030
(<r²>)^1/2	14.072

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

using model chemistry: BLYP/6-31G*

States and conformations

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