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	hartrees
Energy at 0K	-1034.457059
Energy at 298.15K	-1034.458130
HF Energy	-1033.715083
Nuclear repulsion energy	239.355543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3441	3313
2	A'	3137	3020
3	A'	2171	2090
4	A'	1296	1247
5	A'	1011	973
6	A'	719	692
7	A'	635	612
8	A'	449	432
9	A'	285	274
10	A'	213	205
11	A"	1287	1239
12	A"	782	753
13	A"	603	581
14	A"	425	409
15	A"	134	129

Atom	x (Å)	y (Å)	z (Å)
C1	-1.629	2.041	0.000
C2	-0.750	1.201	0.000
C3	0.385	0.287	0.000
Cl4	0.385	-0.728	1.476
Cl5	0.385	-0.728	-1.476
H6	-2.445	2.731	0.000
H7	1.324	0.842	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2150	2.6703	3.7283	3.7283	1.0696	3.1869
C2	1.2150		1.4577	2.6816	2.6816	2.2835	2.1054
C3	2.6703	1.4577		1.7916	1.7916	3.7398	1.0911
Cl4	3.7283	2.6816	1.7916		2.9529	4.7072	2.3510
Cl5	3.7283	2.6816	1.7916	2.9529		4.7072	2.3510
H6	1.0696	2.2835	3.7398	4.7072	4.7072		4.2165
H7	3.1869	2.1054	1.0911	2.3510	2.3510	4.2165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.152	C2	C1	H6	176.523
C2	C3	Cl4	110.815	C2	C3	Cl5	110.815
C2	C3	H7	110.564	Cl4	C3	Cl5	110.993
Cl4	C3	H7	106.751	Cl5	C3	H7	106.751

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

using model chemistry: CCSD(T)/6-311G*

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: CCSD(T)/6-311G*

States and conformations

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