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	hartrees
Energy at 0K	-116.451307
Energy at 298.15K
HF Energy	-115.908709
Nuclear repulsion energy	58.839647

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	3496	3326	57.36	35.39	0.21	0.34
2	A₁	3089	2939	12.82	224.13	0.01	0.02
3	A₁	2159	2054	4.18	116.23	0.13	0.23
4	A₁	1415	1347	0.02	7.23	0.47	0.64
5	A₁	957	910	0.49	6.37	0.03	0.06
6	E	3164	3010	3.31	63.68	0.75	0.86
6	E	3164	3010	3.31	63.68	0.75	0.86
7	E	1509	1436	8.64	5.34	0.75	0.86
7	E	1509	1436	8.64	5.34	0.75	0.86
8	E	1069	1017	0.15	0.22	0.75	0.86
8	E	1069	1017	0.15	0.22	0.75	0.86
9	E	647	616	45.32	2.03	0.75	0.86
9	E	647	616	45.32	2.03	0.75	0.86
10	E	326	310	7.33	3.03	0.75	0.86
10	E	326	310	7.33	3.03	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	1.423
H4	0.000	0.000	2.480
H5	0.000	1.016	-1.622
H6	0.880	-0.508	-1.622
H7	-0.880	-0.508	-1.622

	C1	C2	C3	H4	H5	H6	H7
C1		1.4511	2.6613	3.7177	1.0866	1.0866	1.0866
C2	1.4511		1.2101	2.2665	2.0980	2.0980	2.0980
C3	2.6613	1.2101		1.0564	3.2106	3.2106	3.2106
H4	3.7177	2.2665	1.0564		4.2260	4.2260	4.2260
H5	1.0866	2.0980	3.2106	4.2260		1.7604	1.7604
H6	1.0866	2.0980	3.2106	4.2260	1.7604		1.7604
H7	1.0866	2.0980	3.2106	4.2260	1.7604	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.710
C2	C1	H6	110.710	C2	C1	H7	110.710
C2	C3	H4	180.000	H5	C1	H6	108.205
H5	C1	H7	108.205	H6	C1	H7	108.205

All results from a given calculation for CH₃CCH (propyne)

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

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-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)