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	hartrees
Energy at 0K	-116.263580
Energy at 298.15K
HF Energy	-115.887686
Nuclear repulsion energy	58.766876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3540	3276	47.70
2	A₁	3123	2889	16.65
3	A₁	2286	2115	1.97
4	A₁	1481	1371	0.03
5	A₁	964	892	1.71
6	E	3196	2958	11.46
6	E	3196	2958	11.46
7	E	1546	1431	9.23
7	E	1546	1431	9.23
8	E	1092	1010	0.18
8	E	1092	1010	0.18
9	E	633	585	51.79
9	E	633	585	51.79
10	E	325	300	5.67
10	E	325	300	5.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.221
C3	0.000	0.000	1.422
H4	0.000	0.000	2.483
H5	0.000	1.020	-1.627
H6	0.883	-0.510	-1.627
H7	-0.883	-0.510	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4648	2.6650	3.7265	1.0893	1.0893	1.0893
C2	1.4648		1.2002	2.2617	2.1110	2.1110	2.1110
C3	2.6650	1.2002		1.0615	3.2146	3.2146	3.2146
H4	3.7265	2.2617	1.0615		4.2347	4.2347	4.2347
H5	1.0893	2.1110	3.2146	4.2347		1.7659	1.7659
H6	1.0893	2.1110	3.2146	4.2347	1.7659		1.7659
H7	1.0893	2.1110	3.2146	4.2347	1.7659	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.619
C2	C1	H6	110.619	C2	C1	H7	110.619
C2	C3	H4	180.000	H5	C1	H6	108.300
H5	C1	H7	108.300	H6	C1	H7	108.300

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)