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	hartrees
Energy at 0K	-1034.393013
Energy at 298.15K	-1034.394143
HF Energy	-1033.714889
Nuclear repulsion energy	240.404867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3313	57.33
2	A'	3176	3018	1.12
3	A'	2142	2035	23.09
4	A'	1309	1244	33.96
5	A'	1028	977	47.73
6	A'	734	698	38.07
7	A'	650	618	25.58
8	A'	458	435	3.43
9	A'	290	276	0.44
10	A'	215	205	3.57
11	A"	1303	1238	22.78
12	A"	801	761	185.86
13	A"	613	583	18.20
14	A"	433	411	0.31
15	A"	135	128	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	-1.625	2.034	0.000
C2	-0.745	1.193	0.000
C3	0.383	0.285	0.000
Cl4	0.383	-0.725	1.469
Cl5	0.383	-0.725	-1.469
H6	-2.438	2.724	0.000
H7	1.321	0.838	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2177	2.6635	3.7152	3.7152	1.0661	3.1803
C2	1.2177		1.4482	2.6661	2.6661	2.2828	2.0963
C3	2.6635	1.4482		1.7825	1.7825	3.7296	1.0888
Cl4	3.7152	2.6661	1.7825		2.9383	4.6916	2.3407
Cl5	3.7152	2.6661	1.7825	2.9383		4.6916	2.3407
H6	1.0661	2.2828	3.7296	4.6916	4.6916		4.2062
H7	3.1803	2.0963	1.0888	2.3407	2.3407	4.2062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.173	C2	C1	H6	176.649
C2	C3	Cl4	110.803	C2	C3	Cl5	110.803
C2	C3	H7	110.646	Cl4	C3	Cl5	111.014
Cl4	C3	H7	106.712	Cl5	C3	H7	106.712

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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