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	hartrees
Energy at 0K	-1035.829863
Energy at 298.15K	-1035.831060
HF Energy	-1035.829863
Nuclear repulsion energy	240.054083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3476	50.01
2	A'	3175	3175	1.14
3	A'	2265	2265	19.20
4	A'	1306	1306	36.71
5	A'	1023	1023	56.07
6	A'	723	723	49.16
7	A'	676	676	17.53
8	A'	460	460	6.12
9	A'	282	282	0.51
10	A'	208	208	3.60
11	A"	1261	1261	23.35
12	A"	771	771	223.67
13	A"	699	699	7.10
14	A"	460	460	0.67
15	A"	150	150	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.634	2.002	0.000
C2	-0.736	1.210	0.000
C3	0.383	0.297	0.000
Cl4	0.383	-0.723	1.477
Cl5	0.383	-0.723	-1.477
H6	-2.443	2.695	0.000
H7	1.328	0.833	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1970	2.6415	3.6983	3.6983	1.0651	3.1847
C2	1.1970		1.4450	2.6781	2.6781	2.2620	2.0990
C3	2.6415	1.4450		1.7948	1.7948	3.7066	1.0863
Cl4	3.6983	2.6781	1.7948		2.9538	4.6745	2.3440
Cl5	3.6983	2.6781	1.7948	2.9538		4.6745	2.3440
H6	1.0651	2.2620	3.7066	4.6745	4.6745		4.2061
H7	3.1847	2.0990	1.0863	2.3440	2.3440	4.2061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.779	C2	C1	H6	179.128
C2	C3	Cl4	111.048	C2	C3	Cl5	111.048
C2	C3	H7	111.241	Cl4	C3	Cl5	110.748
Cl4	C3	H7	106.278	Cl5	C3	H7	106.278

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

using model chemistry: wB97X-D/6-311G*

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	-0.251
2	C	0.218
3	C	-0.601
4	Cl	0.015
5	Cl	0.015
6	H	0.267
7	H	0.338

	x	y	z	Total
	-0.279	2.088	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	6.430	-2.606	0.000
y	-2.606	7.649	0.000
z	0.000	0.000	7.661

<r²>	191.820
(<r²>)^1/2	13.850

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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