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	hartrees
Energy at 0K	-1035.724870
Energy at 298.15K	-1035.726055
HF Energy	-1035.724870
Nuclear repulsion energy	239.089133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3368	71.91
2	A'	3139	3029	0.44
3	A'	2244	2165	18.52
4	A'	1253	1209	37.70
5	A'	1020	985	54.36
6	A'	709	684	53.76
7	A'	683	659	9.56
8	A'	460	444	7.23
9	A'	271	262	0.26
10	A'	213	205	3.06
11	A"	1190	1149	16.85
12	A"	741	715	204.51
13	A"	694	669	6.28
14	A"	464	448	0.13
15	A"	153	148	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.644	2.012	0.000
C2	-0.734	1.213	0.000
C3	0.385	0.299	0.000
Cl4	0.385	-0.726	1.481
Cl5	0.385	-0.726	-1.481
H6	-2.460	2.709	0.000
H7	1.343	0.831	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2111	2.6554	3.7158	3.7158	1.0732	3.2122
C2	1.2111		1.4446	2.6842	2.6842	2.2842	2.1121
C3	2.6554	1.4446		1.8013	1.8013	3.7285	1.0968
Cl4	3.7158	2.6842	1.8013		2.9629	4.6997	2.3536
Cl5	3.7158	2.6842	1.8013	2.9629		4.6997	2.3536
H6	1.0732	2.2842	3.7285	4.6997	4.6997		4.2416
H7	3.2122	2.1121	1.0968	2.3536	2.3536	4.2416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.950	C2	C1	H6	179.198
C2	C3	Cl4	111.098	C2	C3	Cl5	111.098
C2	C3	H7	111.690	Cl4	C3	Cl5	110.660
Cl4	C3	H7	106.037	Cl5	C3	H7	106.037

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.334
2	C	0.527
3	C	-0.315
4	Cl	-0.029
5	Cl	-0.029
6	H	0.027
7	H	0.153

	x	y	z	Total
	-0.251	1.911	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	6.576	-2.752	0.000
y	-2.752	7.679	0.000
z	0.000	0.000	7.385

<r²>	192.593
(<r²>)^1/2	13.878

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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