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	hartrees
Energy at 0K	-1035.462489
Energy at 298.15K	-1035.463734
HF Energy	-1035.462489
Nuclear repulsion energy	241.440789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3482	69.59
2	A'	3143	3143	1.12
3	A'	2249	2249	10.68
4	A'	1274	1274	28.60
5	A'	1021	1021	48.01
6	A'	722	722	47.95
7	A'	706	706	17.55
8	A'	472	472	6.04
9	A'	273	273	0.33
10	A'	216	216	3.25
11	A"	1217	1217	15.16
12	A"	765	765	177.23
13	A"	713	713	20.79
14	A"	474	474	0.17
15	A"	155	155	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.644	1.981	0.000
C2	-0.732	1.204	0.000
C3	0.385	0.294	0.000
Cl4	0.385	-0.717	1.466
Cl5	0.385	-0.717	-1.466
H6	-2.460	2.665	0.000
H7	1.331	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1983	2.6389	3.6799	3.6799	1.0642	3.1909
C2	1.1983		1.4407	2.6614	2.6614	2.2625	2.0974
C3	2.6389	1.4407		1.7801	1.7801	3.7031	1.0869
Cl4	3.6799	2.6614	1.7801		2.9313	4.6554	2.3303
Cl5	3.6799	2.6614	1.7801	2.9313		4.6554	2.3303
H6	1.0642	2.2625	3.7031	4.6554	4.6554		4.2123
H7	3.1909	2.0974	1.0869	2.3303	2.3303	4.2123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.712	C2	C1	H6	179.531
C2	C3	Cl4	111.003	C2	C3	Cl5	111.003
C2	C3	H7	111.381	Cl4	C3	Cl5	110.842
Cl4	C3	H7	106.205	Cl5	C3	H7	106.205

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

using model chemistry: PBE1PBE/Def2TZVPP

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	0.110
2	C	-0.306
3	C	-0.014
4	Cl	-0.082
5	Cl	-0.082
6	H	0.213
7	H	0.161

	x	y	z	Total
	-0.189	1.710	0.000	1.720
CHELPG
AIM
ESP

	x	y	z
x	7.912	-2.455	0.000
y	-2.455	8.876	0.000
z	0.000	0.000	8.638

<r²>	189.596
(<r²>)^1/2	13.769

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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