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	hartrees
Energy at 0K	-1024.361626
Energy at 298.15K	-1024.362624
HF Energy	-1024.361626
Nuclear repulsion energy	211.810986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3365	2.32
2	A'	2592	2592	56.37
3	A'	1605	1605	1.11
4	A'	1392	1392	48.62
5	A'	1166	1166	8.35
6	A'	839	839	33.35
7	A'	644	644	19.98
8	A'	469	469	0.08
9	A'	290	290	0.34
10	A'	102	102	1.25
11	A"	3476	3476	4.55
12	A"	1276	1276	0.67
13	A"	972	972	0.37
14	A"	386	386	1.13
15	A"	190	190	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	0.229	0.000
C2	0.000	0.536	0.000
C3	-1.432	0.916	0.000
Cl4	2.822	-0.205	0.000
Cl5	-2.528	-0.565	0.000
H6	-1.686	1.504	0.903
H7	-1.686	1.504	-0.903

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2028	2.6847	1.7145	3.7755	3.2496	3.2496
C2	1.2028		1.4819	2.9172	2.7574	2.1441	2.1441
C3	2.6847	1.4819		4.3992	1.8425	1.1072	1.1072
Cl4	1.7145	2.9172	4.3992		5.3618	4.9050	4.9050
Cl5	3.7755	2.7574	1.8425	5.3618		2.4098	2.4098
H6	3.2496	2.1441	1.1072	4.9050	2.4098		1.8059
H7	3.2496	2.1441	1.1072	4.9050	2.4098	1.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.903	C2	C1	Cl4	179.890
C2	C3	Cl5	111.620	C2	C3	H6	110.983
C2	C3	H7	110.983	Cl5	C3	H6	106.901
Cl5	C3	H7	106.901	H6	C3	H7	109.280

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

using model chemistry: wB97X-D/STO-3G

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	-0.024
2	C	-0.014
3	C	-0.107
4	Cl	0.005
5	Cl	-0.128
6	H	0.134
7	H	0.134

	x	y	z	Total
	0.063	1.988	0.000	1.989
CHELPG
AIM
ESP

	x	y	z
x	7.511	-0.239	0.000
y	-0.239	2.387	0.000
z	0.000	0.000	1.193

<r²>	314.472
(<r²>)^1/2	17.733

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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