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	hartrees
Energy at 0K	-1028.971147
Energy at 298.15K	-1028.972655
HF Energy	-1028.631488
Nuclear repulsion energy	210.881423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	2980	3.29
2	A'	2454	2287	38.82
3	A'	1572	1465	2.07
4	A'	1348	1256	41.27
5	A'	1097	1022	14.11
6	A'	751	700	30.35
7	A'	627	584	37.71
8	A'	539	502	6.18
9	A'	323	301	0.86
10	A'	102	95	1.38
11	A"	3262	3039	0.01
12	A"	1281	1193	0.01
13	A"	930	867	0.97
14	A"	595	554	0.12
15	A"	206	192	6.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.157	0.228	0.000
C2	0.000	0.536	0.000
C3	-1.392	0.954	0.000
Cl4	2.826	-0.224	0.000
Cl5	-2.548	-0.559	0.000
H6	-1.656	1.508	0.896
H7	-1.656	1.508	-0.896

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1976	2.6509	1.7287	3.7878	3.2177	3.2177
C2	1.1976		1.4536	2.9262	2.7734	2.1186	2.1186
C3	2.6509	1.4536		4.3794	1.9039	1.0859	1.0859
Cl4	1.7287	2.9262	4.3794		5.3841	4.8873	4.8873
Cl5	3.7878	2.7734	1.9039	5.3841		2.4232	2.4232
H6	3.2177	2.1186	1.0859	4.8873	2.4232		1.7921
H7	3.2177	2.1186	1.0859	4.8873	2.4232	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.216	C2	C1	Cl4	179.768
C2	C3	Cl5	110.668	C2	C3	H6	112.266
C2	C3	H7	112.266	Cl5	C3	H6	104.965
Cl5	C3	H7	104.965	H6	C3	H7	111.214

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

using model chemistry: CID/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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All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: CID/3-21G

States and conformations

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