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	hartrees
Energy at 0K	-1034.474448
Energy at 298.15K	-1034.475417
HF Energy	-1033.702475
Nuclear repulsion energy	237.294753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3477	3396
2	A'	3152	3079
3	A'	2153	2103
4	A'	1306	1276
5	A'	1020	996
6	A'	724	707
7	A'	583	570
8	A'	444	433
9	A'	278	272
10	A'	202	197
11	A"	1284	1255
12	A"	782	764
13	A"	563	550
14	A"	411	401
15	A"	132	129

Atom	x (Å)	y (Å)	z (Å)
C1	-1.693	2.014	0.000
C2	-0.749	1.220	0.000
C3	0.396	0.306	0.000
Cl4	0.396	-0.729	1.485
Cl5	0.396	-0.729	-1.485
H6	-2.526	2.699	0.000
H7	1.354	0.846	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2343	2.6985	3.7547	3.7547	1.0775	3.2632
C2	1.2343		1.4644	2.7045	2.7045	2.3117	2.1356
C3	2.6985	1.4644		1.8107	1.8107	3.7760	1.0995
Cl4	3.7547	2.7045	1.8107		2.9709	4.7424	2.3676
Cl5	3.7547	2.7045	1.8107	2.9709		4.7424	2.3676
H6	1.0775	2.3117	3.7760	4.7424	4.7424		4.2989
H7	3.2632	2.1356	1.0995	2.3676	2.3676	4.2989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.485	C2	C1	H6	179.328
C2	C3	Cl4	110.889	C2	C3	Cl5	110.889
C2	C3	H7	112.016	Cl4	C3	Cl5	110.246
Cl4	C3	H7	106.307	Cl5	C3	H7	106.307

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

using model chemistry: MP4/aug-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: MP4/aug-cc-pVDZ

States and conformations

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