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	hartrees
Energy at 0K	-1035.676318
Energy at 298.15K	-1035.677329
HF Energy	-1035.676318
Nuclear repulsion energy	215.922869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2968	9.74
2	A'	2361	2259	95.44
3	A'	1492	1427	1.49
4	A'	1314	1257	63.01
5	A'	1138	1089	0.39
6	A'	714	684	79.05
7	A'	634	607	31.70
8	A'	414	396	1.39
9	A'	274	262	0.60
10	A'	94	90	1.08
11	A"	3155	3019	0.82
12	A"	1212	1159	0.12
13	A"	924	884	1.23
14	A"	309	295	0.35
15	A"	185	177	6.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	0.231	0.000
C2	0.000	0.514	0.000
C3	-1.403	0.868	0.000
Cl4	2.768	-0.158	0.000
Cl5	-2.492	-0.582	0.000
H6	-1.666	1.449	0.888
H7	-1.666	1.449	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2082	2.6546	1.6406	3.7557	3.2152	3.2152
C2	1.2082		1.4464	2.8487	2.7225	2.1062	2.1062
C3	2.6546	1.4464		4.2951	1.8134	1.0933	1.0933
Cl4	1.6406	2.8487	4.2951		5.2774	4.7990	4.7990
Cl5	3.7557	2.7225	1.8134	5.2774		2.3654	2.3654
H6	3.2152	2.1062	1.0933	4.7990	2.3654		1.7761
H7	3.2152	2.1062	1.0933	4.7990	2.3654	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.405	C2	C1	Cl4	179.825
C2	C3	Cl5	112.781	C2	C3	H6	111.297
C2	C3	H7	111.297	Cl5	C3	H6	106.272
Cl5	C3	H7	106.272	H6	C3	H7	108.631

All results from a given calculation for CH₂ClCCCl (1,3-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	-0.266
2	C	0.256
3	C	-0.584
4	Cl	0.135
5	Cl	-0.043
6	H	0.251
7	H	0.251

	x	y	z	Total
	0.684	1.688	0.000	1.822
CHELPG
AIM
ESP

	x	y	z
x	12.823	-0.328	0.000
y	-0.328	5.300	0.000
z	0.000	0.000	3.928

<r²>	305.531
(<r²>)^1/2	17.479

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

using model chemistry: B3PW91/6-31G*

States and conformations

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