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	hartrees
Energy at 0K	-47.845939
Energy at 298.15K	-47.846789
HF Energy	-47.845939
Nuclear repulsion energy	66.431775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	28.24
2	A'	2364	2364	83.87
3	A'	1493	1493	4.36
4	A'	1326	1326	53.59
5	A'	1117	1117	7.99
6	A'	681	681	78.55
7	A'	598	598	28.79
8	A'	385	385	3.31
9	A'	262	262	3.43
10	A'	85	85	1.17
11	A"	3228	3228	3.88
12	A"	1204	1204	0.22
13	A"	930	930	3.07
14	A"	268	268	0.97
15	A"	170	170	10.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.199	0.212	0.000
C2	0.000	0.549	0.000
C3	-1.419	0.966	0.000
Cl4	2.845	-0.265	0.000
Cl5	-2.571	-0.525	0.000
H6	-1.672	1.534	0.900
H7	-1.672	1.534	-0.900

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2453	2.7237	1.7142	3.8411	3.2865	3.2865
C2	1.2453		1.4784	2.9596	2.7865	2.1392	2.1392
C3	2.7237	1.4784		4.4379	1.8843	1.0944	1.0944
Cl4	1.7142	2.9596	4.4379		5.4228	4.9451	4.9451
Cl5	3.8411	2.7865	1.8843	5.4228		2.4200	2.4200
H6	3.2865	2.1392	1.0944	4.9451	2.4200		1.8009
H7	3.2865	2.1392	1.0944	4.9451	2.4200	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.372	C2	C1	Cl4	179.601
C2	C3	Cl5	111.348	C2	C3	H6	111.630
C2	C3	H7	111.630	Cl5	C3	H6	105.587
Cl5	C3	H7	105.587	H6	C3	H7	110.734

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

using model chemistry: wB97X-D/CEP-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	-0.353
2	C	-0.235
3	C	-0.060
4	Cl	0.277
5	Cl	-0.064
6	H	0.217
7	H	0.217

	x	y	z	Total
	0.554	2.160	0.000	2.230
CHELPG
AIM
ESP

	x	y	z
x	12.682	-0.223	0.000
y	-0.223	5.117	0.000
z	0.000	0.000	2.806

<r²>	161.942
(<r²>)^1/2	12.726

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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