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	hartrees
Energy at 0K	-1034.430143
Energy at 298.15K	-1034.431309
HF Energy	-1033.716016
Nuclear repulsion energy	239.928068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3315	48.12
2	A'	3158	3024	1.80
3	A'	2213	2118	16.77
4	A'	1313	1258	32.92
5	A'	1023	979	44.16
6	A'	731	700	37.76
7	A'	654	626	22.72
8	A'	458	439	3.28
9	A'	289	277	0.44
10	A'	217	208	3.41
11	A"	1301	1246	24.53
12	A"	805	770	178.85
13	A"	633	606	17.13
14	A"	444	425	0.91
15	A"	142	136	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.630	2.031	0.000
C2	-0.748	1.203	0.000
C3	0.385	0.285	0.000
Cl4	0.385	-0.726	1.473
Cl5	0.385	-0.726	-1.473
H6	-2.443	2.723	0.000
H7	1.322	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2093	2.6655	3.7184	3.7184	1.0680	3.1827
C2	1.2093		1.4579	2.6782	2.6782	2.2766	2.1018
C3	2.6655	1.4579		1.7864	1.7864	3.7334	1.0894
Cl4	3.7184	2.6782	1.7864		2.9453	4.6969	2.3454
Cl5	3.7184	2.6782	1.7864	2.9453		4.6969	2.3454
H6	1.0680	2.2766	3.7334	4.6969	4.6969		4.2093
H7	3.1827	2.1018	1.0894	2.3454	2.3454	4.2093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.786	C2	C1	H6	177.203
C2	C3	Cl4	110.871	C2	C3	Cl5	110.871
C2	C3	H7	110.359	Cl4	C3	Cl5	111.048
Cl4	C3	H7	106.767	Cl5	C3	H7	106.767

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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