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	hartrees
Energy at 0K	-1035.947862
Energy at 298.15K	-1035.948954
HF Energy	-1035.947862
Nuclear repulsion energy	217.001819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2979	7.66
2	A'	2373	2270	93.03
3	A'	1472	1408	2.99
4	A'	1298	1242	53.95
5	A'	1136	1087	0.57
6	A'	721	690	76.33
7	A'	633	606	29.63
8	A'	430	411	0.75
9	A'	287	274	1.33
10	A'	91	87	1.26
11	A"	3167	3031	0.12
12	A"	1195	1144	0.54
13	A"	913	874	0.28
14	A"	338	324	0.16
15	A"	180	172	8.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	0.229	0.000
C2	0.000	0.517	0.000
C3	-1.394	0.874	0.000
Cl4	2.752	-0.168	0.000
Cl5	-2.476	-0.574	0.000
H6	-1.652	1.449	0.885
H7	-1.652	1.449	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1982	2.6368	1.6380	3.7270	3.1928	3.1928
C2	1.1982		1.4387	2.8361	2.7060	2.0927	2.0927
C3	2.6368	1.4387		4.2748	1.8075	1.0863	1.0863
Cl4	1.6380	2.8361	4.2748		5.2441	4.7742	4.7742
Cl5	3.7270	2.7060	1.8075	5.2441		2.3566	2.3566
H6	3.1928	2.0927	1.0863	4.7742	2.3566		1.7694
H7	3.1928	2.0927	1.0863	4.7742	2.3566	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.553	C2	C1	Cl4	179.857
C2	C3	Cl5	112.443	C2	C3	H6	111.186
C2	C3	H7	111.186	Cl5	C3	H6	106.362
Cl5	C3	H7	106.362	H6	C3	H7	109.053

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: B1B95/TZVP

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	-0.234
2	C	0.284
3	C	-0.316
4	Cl	0.015
5	Cl	-0.112
6	H	0.181
7	H	0.181

	x	y	z	Total
	0.648	1.630	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	13.307	-0.337	0.000
y	-0.337	6.041	0.000
z	0.000	0.000	4.711

<r²>	302.393
(<r²>)^1/2	17.389

All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)