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	hartrees
Energy at 0K	-116.319202
Energy at 298.15K
HF Energy	-115.876279
Nuclear repulsion energy	57.936053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3464	3464	50.11
2	A₁	3048	3048	19.27
3	A₁	2187	2187	3.38
4	A₁	1407	1407	0.91
5	A₁	938	938	1.21
6	E	3128	3128	8.87
6	E	3128	3128	8.87
7	E	1475	1475	6.81
7	E	1475	1475	6.81
8	E	1049	1049	0.02
8	E	1049	1049	0.02
9	E	575	575	49.54
9	E	575	575	49.54
10	E	279	279	3.63
10	E	279	279	3.63

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	1.444
H4	0.000	0.000	2.519
H5	0.000	1.033	-1.646
H6	0.894	-0.516	-1.646
H7	-0.894	-0.516	-1.646

	C1	C2	C3	H4	H5	H6	H7
C1		1.4799	2.7049	3.7794	1.1020	1.1020	1.1020
C2	1.4799		1.2251	2.2996	2.1316	2.1316	2.1316
C3	2.7049	1.2251		1.0745	3.2578	3.2578	3.2578
H4	3.7794	2.2996	1.0745		4.2905	4.2905	4.2905
H5	1.1020	2.1316	3.2578	4.2905		1.7884	1.7884
H6	1.1020	2.1316	3.2578	4.2905	1.7884		1.7884
H7	1.1020	2.1316	3.2578	4.2905	1.7884	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.446
C2	C1	H6	110.446	C2	C1	H7	110.446
C2	C3	H4	180.000	H5	C1	H6	108.479
H5	C1	H7	108.479	H6	C1	H7	108.479

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)