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	hartrees
Energy at 0K	-1035.456861
Energy at 298.15K	-1035.457713
HF Energy	-1035.223282
Nuclear repulsion energy	214.739051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3109	7.36
2	A'	2299	2299	88.69
3	A'	1459	1459	1.84
4	A'	1275	1275	54.66
5	A'	1126	1126	0.41
6	A'	699	699	76.22
7	A'	619	619	22.67
8	A'	372	372	1.06
9	A'	256	256	0.76
10	A'	78	78	1.14
11	A"	3171	3171	0.00
12	A"	1181	1181	0.26
13	A"	909	909	0.13
14	A"	270	270	0.05
15	A"	167	167	7.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	0.215	0.000
C2	0.000	0.526	0.000
C3	-1.403	0.909	0.000
Cl4	2.778	-0.211	0.000
Cl5	-2.503	-0.546	0.000
H6	-1.660	1.484	0.895
H7	-1.660	1.484	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2191	2.6736	1.6549	3.7602	3.2356	3.2356
C2	1.2191		1.4545	2.8741	2.7236	2.1152	2.1152
C3	2.6736	1.4545		4.3286	1.8240	1.0947	1.0947
Cl4	1.6549	2.8741	4.3286		5.2920	4.8341	4.8341
Cl5	3.7602	2.7236	1.8240	5.2920		2.3738	2.3738
H6	3.2356	2.1152	1.0947	4.8341	2.3738		1.7906
H7	3.2356	2.1152	1.0947	4.8341	2.3738	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.541	C2	C1	Cl4	179.856
C2	C3	Cl5	111.854	C2	C3	H6	111.361
C2	C3	H7	111.361	Cl5	C3	H6	106.132
Cl5	C3	H7	106.132	H6	C3	H7	109.742

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-0.509
2	C	0.579
3	C	0.089
4	Cl	-0.094
5	Cl	-0.060
6	H	-0.002
7	H	-0.002

	x	y	z	Total
	0.657	1.584	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	14.947	-0.367	0.000
y	-0.367	7.826	0.000
z	0.000	0.000	6.652

<r²>	308.537
(<r²>)^1/2	17.565

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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