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	hartrees
Energy at 0K	-1035.819733
Energy at 298.15K	-1035.820772
HF Energy	-1035.819733
Nuclear repulsion energy	216.424726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2966	7.17
2	A'	2368	2254	96.41
3	A'	1475	1404	2.77
4	A'	1310	1247	59.62
5	A'	1139	1084	0.45
6	A'	728	693	80.48
7	A'	637	606	28.74
8	A'	416	396	0.92
9	A'	275	262	1.08
10	A'	93	89	1.28
11	A"	3174	3021	0.00
12	A"	1205	1147	0.30
13	A"	920	876	0.61
14	A"	311	296	0.20
15	A"	185	176	8.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	0.229	0.000
C2	0.000	0.518	0.000
C3	-1.403	0.872	0.000
Cl4	2.761	-0.169	0.000
Cl5	-2.484	-0.573	0.000
H6	-1.660	1.452	0.887
H7	-1.660	1.452	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2073	2.6540	1.6378	3.7435	3.2098	3.2098
C2	1.2073		1.4468	2.8451	2.7132	2.1011	2.1011
C3	2.6540	1.4468		4.2918	1.8046	1.0908	1.0908
Cl4	1.6378	2.8451	4.2918		5.2607	4.7913	4.7913
Cl5	3.7435	2.7132	1.8046	5.2607		2.3594	2.3594
H6	3.2098	2.1011	1.0908	4.7913	2.3594		1.7747
H7	3.2098	2.1011	1.0908	4.7913	2.3594	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.677	C2	C1	Cl4	179.761
C2	C3	Cl5	112.663	C2	C3	H6	111.006
C2	C3	H7	111.006	Cl5	C3	H6	106.533
Cl5	C3	H7	106.533	H6	C3	H7	108.868

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.474
2	C	0.180
3	C	-0.611
4	Cl	0.418
5	Cl	0.002
6	H	0.242
7	H	0.242

	x	y	z	Total
	0.667	1.675	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	13.840	-0.448	0.000
y	-0.448	6.278	0.000
z	0.000	0.000	5.061

<r²>	304.450
(<r²>)^1/2	17.449

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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