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	hartrees
Energy at 0K	-115.491274
Energy at 298.15K
HF Energy	-115.224089
Nuclear repulsion energy	58.355147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3280	42.26
2	A₁	3095	2892	10.99
3	A₁	2266	2117	0.07
4	A₁	1512	1412	0.76
5	A₁	912	852	3.29
6	E	3153	2946	11.00
6	E	3153	2946	11.00
7	E	1592	1488	7.39
7	E	1592	1488	7.39
8	E	1131	1057	2.06
8	E	1131	1057	2.06
9	E	686	641	52.42
9	E	686	641	52.42
10	E	317	296	7.68
10	E	317	296	7.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.255
C2	0.000	0.000	0.225
C3	0.000	0.000	1.433
H4	0.000	0.000	2.496
H5	0.000	1.025	-1.638
H6	0.888	-0.513	-1.638
H7	-0.888	-0.513	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4802	2.6878	3.7505	1.0945	1.0945	1.0945
C2	1.4802		1.2076	2.2702	2.1270	2.1270	2.1270
C3	2.6878	1.2076		1.0626	3.2378	3.2378	3.2378
H4	3.7505	2.2702	1.0626		4.2591	4.2591	4.2591
H5	1.0945	2.1270	3.2378	4.2591		1.7757	1.7757
H6	1.0945	2.1270	3.2378	4.2591	1.7757		1.7757
H7	1.0945	2.1270	3.2378	4.2591	1.7757	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.505
C2	C1	H6	110.505	C2	C1	H7	110.505
C2	C3	H4	180.000	H5	C1	H6	108.418
H5	C1	H7	108.418	H6	C1	H7	108.418

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)