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	hartrees
Energy at 0K	-1028.975592
Energy at 298.15K	-1028.976884
HF Energy	-1028.635524
Nuclear repulsion energy	233.770574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3288	50.94
2	A'	3278	3054	0.71
3	A'	2307	2149	29.03
4	A'	1344	1252	20.98
5	A'	1032	962	61.76
6	A'	787	733	36.22
7	A'	685	638	40.18
8	A'	459	428	5.07
9	A'	266	248	0.34
10	A'	228	212	4.49
11	A"	1233	1149	28.64
12	A"	767	715	21.84
13	A"	759	707	177.75
14	A"	481	448	0.30
15	A"	157	147	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.663	2.018	0.000
C2	-0.749	1.237	0.000
C3	0.390	0.353	0.000
Cl4	0.390	-0.741	1.528
Cl5	0.390	-0.741	-1.528
H6	-2.486	2.689	0.000
H7	1.341	0.870	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2019	2.6436	3.7638	3.7638	1.0619	3.2156
C2	1.2019		1.4425	2.7475	2.7475	2.2637	2.1219
C3	2.6436	1.4425		1.8795	1.8795	3.7055	1.0815
Cl4	3.7638	2.7475	1.8795		3.0555	4.7305	2.4152
Cl5	3.7638	2.7475	1.8795	3.0555		4.7305	2.4152
H6	1.0619	2.2637	3.7055	4.7305	4.7305		4.2371
H7	3.2156	2.1219	1.0815	2.4152	2.4152	4.2371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.288	C2	C1	H6	178.661
C2	C3	Cl4	110.916	C2	C3	Cl5	110.916
C2	C3	H7	113.660	Cl4	C3	Cl5	108.755
Cl4	C3	H7	106.156	Cl5	C3	H7	106.156

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

using model chemistry: CID/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: CID/3-21G

States and conformations

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