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	hartrees
Energy at 0K	-1035.908658
Energy at 298.15K	-1035.909879
HF Energy	-1035.908658
Nuclear repulsion energy	240.156514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3371	71.28
2	A'	3160	3037	0.47
3	A'	2265	2177	17.45
4	A'	1259	1211	38.08
5	A'	1029	989	50.89
6	A'	717	689	52.46
7	A'	692	666	8.61
8	A'	465	447	6.62
9	A'	273	263	0.29
10	A'	214	206	3.10
11	A"	1196	1149	17.12
12	A"	758	729	197.07
13	A"	705	677	8.51
14	A"	469	451	0.00
15	A"	154	148	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.644	2.002	0.000
C2	-0.734	1.207	0.000
C3	0.385	0.297	0.000
Cl4	0.385	-0.723	1.473
Cl5	0.385	-0.723	-1.473
H6	-2.460	2.696	0.000
H7	1.338	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2079	2.6504	3.7025	3.7025	1.0711	3.2035
C2	1.2079		1.4428	2.6732	2.6732	2.2790	2.1062
C3	2.6504	1.4428		1.7910	1.7910	3.7215	1.0935
Cl4	3.7025	2.6732	1.7910		2.9452	4.6849	2.3441
Cl5	3.7025	2.6732	1.7910	2.9452		4.6849	2.3441
H6	1.0711	2.2790	3.7215	4.6849	4.6849		4.2309
H7	3.2035	2.1062	1.0935	2.3441	2.3441	4.2309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.996	C2	C1	H6	179.239
C2	C3	Cl4	111.053	C2	C3	Cl5	111.053
C2	C3	H7	111.544	Cl4	C3	Cl5	110.620
Cl4	C3	H7	106.181	Cl5	C3	H7	106.181

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

using model chemistry: B1B95/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	-0.327
2	C	0.513
3	C	-0.293
4	Cl	-0.025
5	Cl	-0.025
6	H	0.014
7	H	0.144

	x	y	z	Total
	-0.235	1.868	0.000	1.883
CHELPG
AIM
ESP

	x	y	z
x	6.538	-2.694	0.000
y	-2.694	7.578	0.000
z	0.000	0.000	7.287

<r²>	191.094
(<r²>)^1/2	13.824

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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