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	hartrees
Energy at 0K	-1035.921461
Energy at 298.15K	-1035.922559
HF Energy	-1035.921461
Nuclear repulsion energy	238.281465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3354	70.88
2	A'	3149	3040	0.53
3	A'	2237	2160	17.20
4	A'	1271	1227	36.57
5	A'	1008	973	58.52
6	A'	699	675	63.86
7	A'	665	642	10.30
8	A'	448	433	7.97
9	A'	263	254	0.31
10	A'	203	196	3.56
11	A"	1219	1176	21.86
12	A"	712	687	226.87
13	A"	674	650	0.65
14	A"	447	432	0.32
15	A"	148	143	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.634	2.007	0.000
C2	-0.728	1.221	0.000
C3	0.382	0.307	0.000
Cl4	0.382	-0.727	1.495
Cl5	0.382	-0.727	-1.495
H6	-2.443	2.696	0.000
H7	1.335	0.824	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1992	2.6368	3.7115	3.7115	1.0630	3.1959
C2	1.1992		1.4379	2.6953	2.6953	2.2621	2.1010
C3	2.6368	1.4379		1.8184	1.8184	3.6998	1.0843
Cl4	3.7115	2.6953	1.8184		2.9909	4.6837	2.3563
Cl5	3.7115	2.6953	1.8184	2.9909		4.6837	2.3563
H6	1.0630	2.2621	3.6998	4.6837	4.6837		4.2164
H7	3.1959	2.1010	1.0843	2.3563	2.3563	4.2164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.522	C2	C1	H6	179.509
C2	C3	Cl4	111.194	C2	C3	Cl5	111.194
C2	C3	H7	112.060	Cl4	C3	Cl5	110.653
Cl4	C3	H7	105.743	Cl5	C3	H7	105.743

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

using model chemistry: B3LYP/TZVP

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	-0.062
2	C	-0.055
3	C	-0.173
4	Cl	-0.059
5	Cl	-0.059
6	H	0.189
7	H	0.219

	x	y	z	Total
	-0.267	2.005	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	7.292	-2.638	0.000
y	-2.638	8.465	0.000
z	0.000	0.000	8.283

<r²>	194.134
(<r²>)^1/2	13.933

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

using model chemistry: B3LYP/TZVP

States and conformations

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