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	hartrees
Energy at 0K	-1030.548894
Energy at 298.15K	-1030.550123
HF Energy	-1030.357844
Nuclear repulsion energy	237.849699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3503	56.45
2	A'	3188	3188	0.76
3	A'	2216	2216	26.80
4	A'	1330	1330	16.76
5	A'	990	990	64.14
6	A'	738	738	45.16
7	A'	693	693	28.04
8	A'	462	462	6.09
9	A'	273	273	0.24
10	A'	223	223	3.81
11	A"	1254	1254	18.42
12	A"	736	736	57.66
13	A"	713	713	163.31
14	A"	475	475	0.29
15	A"	157	157	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.668	1.999	0.000
C2	-0.743	1.219	0.000
C3	0.391	0.319	0.000
Cl4	0.391	-0.728	1.490
Cl5	0.391	-0.728	-1.490
H6	-2.489	2.671	0.000
H7	1.337	0.853	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2096	2.6569	3.7270	3.7270	1.0615	3.2159
C2	1.2096		1.4475	2.7009	2.7009	2.2710	2.1117
C3	2.6569	1.4475		1.8206	1.8206	3.7184	1.0862
Cl4	3.7270	2.7009	1.8206		2.9790	4.6974	2.3689
Cl5	3.7270	2.7009	1.8206	2.9790		4.6974	2.3689
H6	1.0615	2.2710	3.7184	4.6974	4.6974		4.2362
H7	3.2159	2.1117	1.0862	2.3689	2.3689	4.2362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.348	C2	C1	H6	179.198
C2	C3	Cl4	110.955	C2	C3	Cl5	110.955
C2	C3	H7	112.118	Cl4	C3	Cl5	109.796
Cl4	C3	H7	106.409	Cl5	C3	H7	106.409

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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