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	hartrees
Energy at 0K	-1035.885319
Energy at 298.15K	-1035.886611
HF Energy	-1035.885319
Nuclear repulsion energy	240.956574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3472	67.06
2	A'	3165	3165	1.46
3	A'	2262	2262	11.19
4	A'	1292	1292	27.49
5	A'	1016	1016	48.21
6	A'	725	725	43.85
7	A'	715	715	18.72
8	A'	473	473	5.71
9	A'	276	276	0.30
10	A'	218	218	3.22
11	A"	1222	1222	16.97
12	A"	779	779	168.84
13	A"	740	740	21.90
14	A"	480	480	0.24
15	A"	158	158	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	1.979	0.000
C2	-0.737	1.208	0.000
C3	0.386	0.298	0.000
Cl4	0.386	-0.718	1.469
Cl5	0.386	-0.718	-1.469
H6	-2.459	2.665	0.000
H7	1.328	0.833	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1935	2.6388	3.6836	3.6836	1.0626	3.1893
C2	1.1935		1.4454	2.6699	2.6699	2.2561	2.0991
C3	2.6388	1.4454		1.7862	1.7862	3.7014	1.0839
Cl4	3.6836	2.6699	1.7862		2.9389	4.6582	2.3350
Cl5	3.6836	2.6699	1.7862	2.9389		4.6582	2.3350
H6	1.0626	2.2561	3.7014	4.6582	4.6582		4.2076
H7	3.1893	2.0991	1.0839	2.3350	2.3350	4.2076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.774	C2	C1	H6	179.940
C2	C3	Cl4	110.978	C2	C3	Cl5	110.978
C2	C3	H7	111.380	Cl4	C3	Cl5	110.705
Cl4	C3	H7	106.305	Cl5	C3	H7	106.305

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

using model chemistry: wB97X-D/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	-0.106
2	C	-0.019
3	C	-0.039
4	Cl	-0.044
5	Cl	-0.044
6	H	0.128
7	H	0.124

	x	y	z	Total
	-0.206	1.783	0.000	1.795
CHELPG
AIM
ESP

	x	y	z
x	8.295	-2.376	0.000
y	-2.376	9.203	0.000
z	0.000	0.000	9.095

<r²>	190.254
(<r²>)^1/2	13.793

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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