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	hartrees
Energy at 0K	-116.317384
Energy at 298.15K
HF Energy	-115.875759
Nuclear repulsion energy	57.921283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3468	3359	49.10
2	A₁	3051	2956	19.21
3	A₁	2187	2119	3.42
4	A₁	1406	1362	0.88
5	A₁	938	909	1.26
6	E	3131	3033	8.76
6	E	3131	3033	8.76
7	E	1473	1427	6.86
7	E	1473	1427	6.86
8	E	1049	1016	0.02
8	E	1049	1016	0.02
9	E	574	556	50.40
9	E	574	556	50.40
10	E	276	268	3.62
10	E	276	268	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.261
C2	0.000	0.000	0.219
C3	0.000	0.000	1.445
H4	0.000	0.000	2.520
H5	0.000	1.033	-1.646
H6	0.895	-0.516	-1.646
H7	-0.895	-0.516	-1.646

	C1	C2	C3	H4	H5	H6	H7
C1		1.4800	2.7054	3.7807	1.1024	1.1024	1.1024
C2	1.4800		1.2254	2.3007	2.1320	2.1320	2.1320
C3	2.7054	1.2254		1.0753	3.2585	3.2585	3.2585
H4	3.7807	2.3007	1.0753		4.2920	4.2920	4.2920
H5	1.1024	2.1320	3.2585	4.2920		1.7891	1.7891
H6	1.1024	2.1320	3.2585	4.2920	1.7891		1.7891
H7	1.1024	2.1320	3.2585	4.2920	1.7891	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.448
C2	C1	H6	110.448	C2	C1	H7	110.448
C2	C3	H4	180.000	H5	C1	H6	108.477
H5	C1	H7	108.477	H6	C1	H7	108.477

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: QCISD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)