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	hartrees
Energy at 0K	-116.559542
Energy at 298.15K
HF Energy	-116.409536
Nuclear repulsion energy	58.683044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3488	3488	46.51	31.49	0.28	0.44
2	A₁	3065	3065	18.80	180.32	0.01	0.01
3	A₁	2198	2198	2.74	85.66	0.29	0.45
4	A₁	1446	1446	0.01	15.17	0.57	0.72
5	A₁	946	946	0.96	3.26	0.18	0.30
6	E	3133	3133	12.27	84.56	0.75	0.86
6	E	3133	3133	12.27	84.56	0.75	0.86
7	E	1516	1516	8.82	13.33	0.75	0.86
7	E	1516	1516	8.82	13.33	0.75	0.86
8	E	1071	1071	0.61	0.00	0.75	0.86
8	E	1071	1071	0.61	0.00	0.75	0.86
9	E	590	590	52.14	1.27	0.75	0.86
9	E	590	590	52.14	1.27	0.75	0.86
10	E	308	308	4.45	10.46	0.75	0.86
10	E	308	308	4.45	10.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.242
C2	0.000	0.000	0.218
C3	0.000	0.000	1.425
H4	0.000	0.000	2.488
H5	0.000	1.019	-1.632
H6	0.883	-0.510	-1.632
H7	-0.883	-0.510	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4596	2.6667	3.7293	1.0915	1.0915	1.0915
C2	1.4596		1.2070	2.2697	2.1119	2.1119	2.1119
C3	2.6667	1.2070		1.0627	3.2221	3.2221	3.2221
H4	3.7293	2.2697	1.0627		4.2436	4.2436	4.2436
H5	1.0915	2.1119	3.2221	4.2436		1.7657	1.7657
H6	1.0915	2.1119	3.2221	4.2436	1.7657		1.7657
H7	1.0915	2.1119	3.2221	4.2436	1.7657	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.934
C2	C1	H6	110.934	C2	C1	H7	110.934
C2	C3	H4	180.000	H5	C1	H6	107.969
H5	C1	H7	107.969	H6	C1	H7	107.969

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)