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	hartrees
Energy at 0K	-1035.872909
Energy at 298.15K	-1035.873892
HF Energy	-1035.872909
Nuclear repulsion energy	216.150222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2978	6.61
2	A'	2368	2269	91.04
3	A'	1446	1385	2.80
4	A'	1272	1219	49.92
5	A'	1142	1095	1.16
6	A'	720	690	78.12
7	A'	634	607	22.89
8	A'	395	379	1.01
9	A'	276	265	1.10
10	A'	83	80	1.21
11	A"	3170	3038	0.01
12	A"	1176	1127	0.21
13	A"	902	865	0.23
14	A"	303	291	0.01
15	A"	175	168	7.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	0.218	0.000
C2	0.000	0.520	0.000
C3	-1.398	0.891	0.000
Cl4	2.762	-0.194	0.000
Cl5	-2.487	-0.554	0.000
H6	-1.654	1.469	0.893
H7	-1.654	1.469	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2100	2.6567	1.6422	3.7391	3.2172	3.2172
C2	1.2100		1.4467	2.8522	2.7087	2.1062	2.1062
C3	2.6567	1.4467		4.2989	1.8089	1.0945	1.0945
Cl4	1.6422	2.8522	4.2989		5.2608	4.8024	4.8024
Cl5	3.7391	2.7087	1.8089	5.2608		2.3631	2.3631
H6	3.2172	2.1062	1.0945	4.8024	2.3631		1.7864
H7	3.2172	2.1062	1.0945	4.8024	2.3631	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.581	C2	C1	Cl4	179.941
C2	C3	Cl5	112.131	C2	C3	H6	111.201
C2	C3	H7	111.201	Cl5	C3	H6	106.342
Cl5	C3	H7	106.342	H6	C3	H7	109.387

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

using model chemistry: mPW1PW91/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	-0.568
2	C	0.794
3	C	-0.145
4	Cl	-0.179
5	Cl	-0.057
6	H	0.078
7	H	0.078

	x	y	z	Total
	0.637	1.570	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	15.046	-0.378	0.000
y	-0.378	7.753	0.000
z	0.000	0.000	6.626

<r²>	304.640
(<r²>)^1/2	17.454

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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