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	hartrees
Energy at 0K	-1035.611515
Energy at 298.15K	-1035.612667
HF Energy	-1035.611515
Nuclear repulsion energy	234.113118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3365	59.10
2	A'	3205	3069	0.24
3	A'	2247	2152	42.79
4	A'	1287	1232	30.80
5	A'	1046	1002	77.04
6	A'	718	687	66.84
7	A'	673	644	25.14
8	A'	450	431	11.55
9	A'	260	249	0.16
10	A'	216	207	4.09
11	A"	1219	1168	19.21
12	A"	727	696	82.93
13	A"	683	654	173.24
14	A"	462	443	2.28
15	A"	158	151	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	2.033	0.000
C2	-0.723	1.247	0.000
C3	0.383	0.340	0.000
Cl4	0.383	-0.743	1.527
Cl5	0.383	-0.743	-1.527
H6	-2.465	2.715	0.000
H7	1.355	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2122	2.6421	3.7620	3.7620	1.0658	3.2348
C2	1.2122		1.4300	2.7414	2.7414	2.2780	2.1202
C3	2.6421	1.4300		1.8723	1.8723	3.7079	1.0872
Cl4	3.7620	2.7414	1.8723		3.0543	4.7327	2.3959
Cl5	3.7620	2.7414	1.8723	3.0543		4.7327	2.3959
H6	1.0658	2.2780	3.7079	4.7327	4.7327		4.2616
H7	3.2348	2.1202	1.0872	2.3959	2.3959	4.2616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.983	C2	C1	H6	179.418
C2	C3	Cl4	111.529	C2	C3	Cl5	111.529
C2	C3	H7	114.081	Cl4	C3	Cl5	109.302
Cl4	C3	H7	104.989	Cl5	C3	H7	104.989

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

using model chemistry: B3PW91/6-31G

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	-0.372
2	C	0.325
3	C	-0.684
4	Cl	0.066
5	Cl	0.066
6	H	0.297
7	H	0.302

	x	y	z	Total
	-0.484	2.705	0.000	2.748
CHELPG
AIM
ESP

	x	y	z
x	5.939	-2.949	0.000
y	-2.949	7.359	0.000
z	0.000	0.000	7.393

<r²>	199.587
(<r²>)^1/2	14.128

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

using model chemistry: B3PW91/6-31G

States and conformations

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