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	hartrees
Energy at 0K	-1035.966145
Energy at 298.15K	-1035.967321
HF Energy	-1035.966145
Nuclear repulsion energy	239.483594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3356	67.89
2	A'	3134	3036	1.18
3	A'	2227	2158	13.62
4	A'	1273	1234	29.53
5	A'	1005	973	52.65
6	A'	705	683	59.64
7	A'	692	670	6.20
8	A'	458	444	6.97
9	A'	266	258	0.22
10	A'	213	207	2.99
11	A"	1212	1174	16.93
12	A"	716	694	201.99
13	A"	703	681	1.46
14	A"	461	447	0.59
15	A"	155	150	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.639	1.995	0.000
C2	-0.730	1.216	0.000
C3	0.383	0.304	0.000
Cl4	0.383	-0.723	1.484
Cl5	0.383	-0.723	-1.484
H6	-2.449	2.680	0.000
H7	1.334	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1967	2.6361	3.6986	3.6986	1.0614	3.1955
C2	1.1967		1.4396	2.6839	2.6839	2.2581	2.1013
C3	2.6361	1.4396		1.8047	1.8047	3.6976	1.0831
Cl4	3.6986	2.6839	1.8047		2.9676	4.6702	2.3445
Cl5	3.6986	2.6839	1.8047	2.9676		4.6702	2.3445
H6	1.0614	2.2581	3.6976	4.6702	4.6702		4.2145
H7	3.1955	2.1013	1.0831	2.3445	2.3445	4.2145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.726	C2	C1	H6	179.660
C2	C3	Cl4	111.139	C2	C3	Cl5	111.139
C2	C3	H7	112.039	Cl4	C3	Cl5	110.609
Cl4	C3	H7	105.837	Cl5	C3	H7	105.837

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.244
2	C	0.142
3	C	-0.093
4	Cl	-0.064
5	Cl	-0.064
6	H	0.144
7	H	0.181

	x	y	z	Total
	-0.253	1.825	0.000	1.843
CHELPG
AIM
ESP

	x	y	z
x	8.453	-2.545	0.000
y	-2.545	9.514	0.000
z	0.000	0.000	9.391

<r²>	192.475
(<r²>)^1/2	13.874

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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