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	hartrees
Energy at 0K	-1031.052577
Energy at 298.15K	-1031.053987
HF Energy	-1031.052577
Nuclear repulsion energy	216.574860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2988	4.48
2	A'	2404	2300	79.62
3	A'	1523	1457	4.59
4	A'	1322	1265	34.99
5	A'	1129	1080	2.39
6	A'	718	687	52.86
7	A'	646	618	49.31
8	A'	524	501	1.92
9	A'	319	305	1.19
10	A'	100	95	1.26
11	A"	3179	3041	0.01
12	A"	1261	1207	0.00
13	A"	924	884	2.40
14	A"	499	478	0.47
15	A"	200	191	7.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	0.233	0.000
C2	0.000	0.521	0.000
C3	-1.398	0.882	0.000
Cl4	2.752	-0.162	0.000
Cl5	-2.475	-0.586	0.000
H6	-1.658	1.454	0.891
H7	-1.658	1.454	-0.891

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2018	2.6454	1.6336	3.7332	3.2039	3.2039
C2	1.2018		1.4437	2.8354	2.7115	2.1010	2.1010
C3	2.6454	1.4437		4.2790	1.8215	1.0901	1.0901
Cl4	1.6336	2.8354	4.2790		5.2445	4.7806	4.7806
Cl5	3.7332	2.7115	1.8215	5.2445		2.3717	2.3717
H6	3.2039	2.1010	1.0901	4.7806	2.3717		1.7814
H7	3.2039	2.1010	1.0901	4.7806	2.3717	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.333	C2	C1	Cl4	179.843
C2	C3	Cl5	111.767	C2	C3	H6	111.269
C2	C3	H7	111.269	Cl5	C3	H6	106.360
Cl5	C3	H7	106.360	H6	C3	H7	109.583

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

using model chemistry: B1B95/3-21G

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	-0.236
2	C	0.026
3	C	-0.619
4	Cl	0.248
5	Cl	-0.020
6	H	0.301
7	H	0.301

	x	y	z	Total
	0.563	1.743	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	12.133	-0.300	0.000
y	-0.300	4.897	0.000
z	0.000	0.000	3.490

<r²>	302.956
(<r²>)^1/2	17.406

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

using model chemistry: B1B95/3-21G

States and conformations

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