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	hartrees
Energy at 0K	-116.349088
Energy at 298.15K
HF Energy	-115.905329
Nuclear repulsion energy	58.618853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3506	3350	49.06
2	A₁	3075	2938	19.32
3	A₁	2222	2122	2.31
4	A₁	1449	1385	0.40
5	A₁	942	900	1.32
6	E	3149	3008	11.21
6	E	3149	3008	11.21
7	E	1507	1440	7.09
7	E	1507	1440	7.09
8	E	1071	1023	0.09
8	E	1071	1023	0.09
9	E	543	518	56.60
9	E	543	518	56.60
10	E	159	152	0.45
10	E	159	152	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.220
C3	0.000	0.000	1.426
H4	0.000	0.000	2.489
H5	0.000	1.021	-1.630
H6	0.885	-0.511	-1.630
H7	-0.885	-0.511	-1.630

	C1	C2	C3	H4	H5	H6	H7
C1		1.4659	2.6725	3.7347	1.0910	1.0910	1.0910
C2	1.4659		1.2065	2.2688	2.1127	2.1127	2.1127
C3	2.6725	1.2065		1.0623	3.2221	3.2221	3.2221
H4	3.7347	2.2688	1.0623		4.2430	4.2430	4.2430
H5	1.0910	2.1127	3.2221	4.2430		1.7690	1.7690
H6	1.0910	2.1127	3.2221	4.2430	1.7690		1.7690
H7	1.0910	2.1127	3.2221	4.2430	1.7690	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.580
C2	C1	H6	110.580	C2	C1	H7	110.580
C2	C3	H4	180.000	H5	C1	H6	108.340
H5	C1	H7	108.340	H6	C1	H7	108.340

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)