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	hartrees
Energy at 0K	-116.412810
Energy at 298.15K
HF Energy	-115.908122
Nuclear repulsion energy	58.676433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3492	3337	53.20
2	A₁	3066	2930	15.29
3	A₁	2219	2120	2.95
4	A₁	1434	1370	0.23
5	A₁	945	903	0.94
6	E	3138	2999	7.69
6	E	3138	2999	7.69
7	E	1505	1438	7.12
7	E	1505	1438	7.12
8	E	1073	1025	0.08
8	E	1073	1025	0.08
9	E	652	623	44.67
9	E	652	623	44.67
10	E	337	322	7.30
10	E	337	322	7.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.220
C3	0.000	0.000	1.425
H4	0.000	0.000	2.486
H5	0.000	1.020	-1.629
H6	0.883	-0.510	-1.629
H7	-0.883	-0.510	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4648	2.6702	3.7312	1.0894	1.0894	1.0894
C2	1.4648		1.2054	2.2664	2.1109	2.1109	2.1109
C3	2.6702	1.2054		1.0611	3.2194	3.2194	3.2194
H4	3.7312	2.2664	1.0611		4.2392	4.2392	4.2392
H5	1.0894	2.1109	3.2194	4.2392		1.7661	1.7661
H6	1.0894	2.1109	3.2194	4.2392	1.7661		1.7661
H7	1.0894	2.1109	3.2194	4.2392	1.7661	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.612
C2	C1	H6	110.612	C2	C1	H7	110.612
C2	C3	H4	180.000	H5	C1	H6	108.307
H5	C1	H7	108.307	H6	C1	H7	108.307

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)