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	hartrees
Energy at 0K	-116.292878
Energy at 298.15K	-116.295271
HF Energy	-115.870318
Nuclear repulsion energy	58.633683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3566	3318	48.13
2	A₁	3146	2927	16.40
3	A₁	2295	2136	0.87
4	A₁	1475	1373	0.66
5	A₁	966	899	1.44
6	E	3228	3004	11.09
6	E	3228	3004	11.09
7	E	1547	1439	5.48
7	E	1547	1439	5.48
8	E	1090	1014	0.28
8	E	1090	1014	0.28
9	E	590	549	50.80
9	E	590	549	50.80
10	E	300	279	1.36
10	E	300	279	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.220
C3	0.000	0.000	1.429
H4	0.000	0.000	2.490
H5	0.000	1.018	-1.631
H6	0.882	-0.509	-1.631
H7	-0.882	-0.509	-1.631

	C1	C2	C3	H4	H5	H6	H7
C1		1.4672	2.6761	3.7376	1.0880	1.0880	1.0880
C2	1.4672		1.2089	2.2704	2.1123	2.1123	2.1123
C3	2.6761	1.2089		1.0615	3.2246	3.2246	3.2246
H4	3.7376	2.2704	1.0615		4.2450	4.2450	4.2450
H5	1.0880	2.1123	3.2246	4.2450		1.7635	1.7635
H6	1.0880	2.1123	3.2246	4.2450	1.7635		1.7635
H7	1.0880	2.1123	3.2246	4.2450	1.7635	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.640
C2	C1	H6	110.640	C2	C1	H7	110.640
C2	C3	H4	180.000	H5	C1	H6	108.277
H5	C1	H7	108.277	H6	C1	H7	108.277

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3/6-31+G**

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 CH3CCH (propyne)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)