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	hartrees
Energy at 0K	-1023.834828
Energy at 298.15K	-1023.835658
HF Energy	-1023.834828
Nuclear repulsion energy	232.688588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3288	149.80
2	A'	3277	2994	2.35
3	A'	2294	2096	109.11
4	A'	1281	1170	38.16
5	A'	1029	940	74.48
6	A'	728	665	37.70
7	A'	696	636	5.62
8	A'	461	421	6.96
9	A'	252	231	0.73
10	A'	203	186	4.15
11	A"	1214	1109	14.03
12	A"	815	744	131.71
13	A"	703	643	10.17
14	A"	459	420	0.00
15	A"	145	133	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.705	2.003	0.000
C2	-0.753	1.241	0.000
C3	0.398	0.324	0.000
Cl4	0.398	-0.734	1.537
Cl5	0.398	-0.734	-1.537
H6	-2.552	2.689	0.000
H7	1.380	0.860	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2190	2.6910	3.7787	3.7787	1.0896	3.2902
C2	1.2190		1.4720	2.7552	2.7552	2.3086	2.1675
C3	2.6910	1.4720		1.8663	1.8663	3.7806	1.1192
Cl4	3.7787	2.7552	1.8663		3.0749	4.7728	2.4228
Cl5	3.7787	2.7552	1.8663	3.0749		4.7728	2.4228
H6	1.0896	2.3086	3.7806	4.7728	4.7728		4.3367
H7	3.2902	2.1675	1.1192	2.4228	2.4228	4.3367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.856	C2	C1	H6	179.727
C2	C3	Cl4	110.689	C2	C3	Cl5	110.689
C2	C3	H7	112.836	Cl4	C3	Cl5	110.930
Cl4	C3	H7	105.754	Cl5	C3	H7	105.754

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

using model chemistry: PBEPBE/STO-3G

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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Number	Element	Mulliken
1	C	-0.083
2	C	-0.017
3	C	-0.011
4	Cl	-0.094
5	Cl	-0.094
6	H	0.142
7	H	0.156

	x	y	z	Total
	-0.399	2.454	0.000	2.486
CHELPG
AIM
ESP

	x	y	z
x	3.460	-2.226	0.000
y	-2.226	4.223	0.000
z	0.000	0.000	4.311

<r²>	200.079
(<r²>)^1/2	14.145

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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