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	hartrees
Energy at 0K	-116.516951
Energy at 298.15K
HF Energy	-115.915552
Nuclear repulsion energy	58.889774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3518	3365	57.20	36.63	0.20	0.34
2	A₁	3095	2960	12.10	223.03	0.01	0.02
3	A₁	2165	2070	4.54	115.35	0.12	0.22
4	A₁	1423	1360	0.00	6.90	0.47	0.64
5	A₁	958	916	0.45	6.47	0.03	0.06
6	E	3182	3043	2.90	63.06	0.75	0.86
6	E	3182	3043	2.90	63.06	0.75	0.86
7	E	1502	1436	9.02	5.27	0.75	0.86
7	E	1502	1436	9.02	5.27	0.75	0.86
8	E	1062	1016	0.21	0.21	0.75	0.86
8	E	1062	1016	0.21	0.21	0.75	0.86
9	E	674	645	44.23	2.01	0.75	0.86
9	E	674	645	44.23	2.01	0.75	0.86
10	E	335	320	8.34	2.77	0.75	0.86
10	E	335	320	8.34	2.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.213
C3	0.000	0.000	1.421
H4	0.000	0.000	2.480
H5	0.000	1.015	-1.621
H6	0.879	-0.508	-1.621
H7	-0.879	-0.508	-1.621

	C1	C2	C3	H4	H5	H6	H7
C1		1.4506	2.6589	3.7175	1.0850	1.0850	1.0850
C2	1.4506		1.2084	2.2669	2.0959	2.0959	2.0959
C3	2.6589	1.2084		1.0585	3.2069	3.2069	3.2069
H4	3.7175	2.2669	1.0585		4.2244	4.2244	4.2244
H5	1.0850	2.0959	3.2069	4.2244		1.7583	1.7583
H6	1.0850	2.0959	3.2069	4.2244	1.7583		1.7583
H7	1.0850	2.0959	3.2069	4.2244	1.7583	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.676
C2	C1	H6	110.676	C2	C1	H7	110.676
C2	C3	H4	180.000	H5	C1	H6	108.240
H5	C1	H7	108.240	H6	C1	H7	108.240

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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: MP2=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)