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	hartrees
Energy at 0K	-1034.377090
Energy at 298.15K	-1034.378273
HF Energy	-1033.693491
Nuclear repulsion energy	239.053605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3327	68.17
2	A'	3178	3021	0.73
3	A'	2139	2033	22.36
4	A'	1285	1222	35.19
5	A'	1026	975	48.41
6	A'	726	690	34.17
7	A'	651	619	20.52
8	A'	462	439	4.01
9	A'	280	266	0.30
10	A'	212	201	2.77
11	A"	1236	1174	19.66
12	A"	794	755	158.92
13	A"	646	614	18.63
14	A"	465	442	0.28
15	A"	148	141	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	2.021	0.000
C2	-0.744	1.206	0.000
C3	0.390	0.293	0.000
Cl4	0.390	-0.726	1.474
Cl5	0.390	-0.726	-1.474
H6	-2.489	2.713	0.000
H7	1.342	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2304	2.6856	3.7344	3.7344	1.0755	3.2309
C2	1.2304		1.4559	2.6816	2.6816	2.3057	2.1179
C3	2.6856	1.4559		1.7923	1.7923	3.7610	1.0978
Cl4	3.7344	2.6816	1.7923		2.9486	4.7213	2.3524
Cl5	3.7344	2.6816	1.7923	2.9486		4.7213	2.3524
H6	1.0755	2.3057	3.7610	4.7213	4.7213		4.2637
H7	3.2309	2.1179	1.0978	2.3524	2.3524	4.2637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.289	C2	C1	H6	178.578
C2	C3	Cl4	110.872	C2	C3	Cl5	110.872
C2	C3	H7	111.288	Cl4	C3	Cl5	110.685
Cl4	C3	H7	106.478	Cl5	C3	H7	106.478

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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