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	hartrees
Energy at 0K	-1035.949061
Energy at 298.15K	-1035.950235
HF Energy	-1035.949061
Nuclear repulsion energy	239.183746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3354	67.95
2	A'	3138	3033	0.90
3	A'	2231	2156	15.34
4	A'	1273	1231	29.97
5	A'	1005	972	54.56
6	A'	704	680	61.00
7	A'	689	666	6.00
8	A'	456	441	7.20
9	A'	265	256	0.21
10	A'	213	206	3.04
11	A"	1211	1170	16.69
12	A"	714	690	202.04
13	A"	700	677	4.67
14	A"	460	444	0.76
15	A"	155	150	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.639	1.997	0.000
C2	-0.731	1.217	0.000
C3	0.383	0.305	0.000
Cl4	0.383	-0.724	1.486
Cl5	0.383	-0.724	-1.486
H6	-2.450	2.683	0.000
H7	1.335	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1976	2.6368	3.7020	3.7020	1.0616	3.1973
C2	1.1976		1.4394	2.6866	2.6866	2.2592	2.1025
C3	2.6368	1.4394		1.8081	1.8081	3.6984	1.0833
Cl4	3.7020	2.6866	1.8081		2.9729	4.6736	2.3473
Cl5	3.7020	2.6866	1.8081	2.9729		4.6736	2.3473
H6	1.0616	2.2592	3.6984	4.6736	4.6736		4.2166
H7	3.1973	2.1025	1.0833	2.3473	2.3473	4.2166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.660	C2	C1	H6	179.602
C2	C3	Cl4	111.135	C2	C3	Cl5	111.135
C2	C3	H7	112.134	Cl4	C3	Cl5	110.589
Cl4	C3	H7	105.802	Cl5	C3	H7	105.802

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.149
2	C	0.082
3	C	-0.087
4	Cl	-0.086
5	Cl	-0.086
6	H	0.155
7	H	0.171

	x	y	z	Total
	-0.244	1.852	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	7.709	-2.634	0.000
y	-2.634	8.803	0.000
z	0.000	0.000	8.669

<r²>	192.767
(<r²>)^1/2	13.884

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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