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	hartrees
Energy at 0K	-116.265032
Energy at 298.15K
HF Energy	-115.878083
Nuclear repulsion energy	58.352399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3543	3543	58.58
2	A₁	3121	3121	17.34
3	A₁	2279	2279	4.63
4	A₁	1443	1443	0.68
5	A₁	963	963	1.23
6	E	3203	3203	7.74
6	E	3203	3203	7.74
7	E	1509	1509	7.63
7	E	1509	1509	7.63
8	E	1078	1078	0.00
8	E	1078	1078	0.00
9	E	643	643	50.57
9	E	643	643	50.57
10	E	317	317	6.30
10	E	316	316	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.253
C2	0.000	0.000	0.221
C3	0.000	0.000	1.433
H4	0.000	0.000	2.501
H5	0.000	1.027	-1.635
H6	0.889	-0.513	-1.635
H7	-0.889	-0.513	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4730	2.6850	3.7535	1.0956	1.0956	1.0956
C2	1.4730		1.2120	2.2805	2.1203	2.1203	2.1203
C3	2.6850	1.2120		1.0685	3.2345	3.2345	3.2345
H4	3.7535	2.2805	1.0685		4.2612	4.2612	4.2612
H5	1.0956	2.1203	3.2345	4.2612		1.7784	1.7784
H6	1.0956	2.1203	3.2345	4.2612	1.7784		1.7784
H7	1.0956	2.1203	3.2345	4.2612	1.7784	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.414
C2	C1	H6	110.414	C2	C1	H7	110.414
C2	C3	H4	180.000	H5	C1	H6	108.512
H5	C1	H7	108.512	H6	C1	H7	108.512

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CID/daug-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: CID/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)