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	hartrees
Energy at 0K	-116.602805
Energy at 298.15K
HF Energy	-116.429919
Nuclear repulsion energy	58.866893

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	3496	3341	58.68	29.53	0.33	0.50
2	A₁	3062	2927	15.55	208.73	0.01	0.02
3	A₁	2199	2102	4.97	100.88	0.25	0.40
4	A₁	1428	1365	0.06	10.28	0.45	0.62
5	A₁	946	904	0.51	3.90	0.10	0.18
6	E	3125	2987	7.04	75.28	0.75	0.86
6	E	3125	2987	7.04	75.28	0.75	0.86
7	E	1497	1431	7.76	8.45	0.75	0.86
7	E	1497	1431	7.76	8.45	0.75	0.86
8	E	1067	1020	0.36	0.12	0.75	0.86
8	E	1067	1020	0.36	0.12	0.75	0.86
9	E	660	631	46.21	2.25	0.75	0.86
9	E	660	631	46.21	2.25	0.75	0.86
10	E	340	325	8.12	6.78	0.75	0.86
10	E	340	325	8.12	6.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.217
C3	0.000	0.000	1.421
H4	0.000	0.000	2.479
H5	0.000	1.017	-1.625
H6	0.881	-0.509	-1.625
H7	-0.881	-0.509	-1.625

	C1	C2	C3	H4	H5	H6	H7
C1		1.4555	2.6589	3.7171	1.0881	1.0881	1.0881
C2	1.4555		1.2034	2.2616	2.1042	2.1042	2.1042
C3	2.6589	1.2034		1.0583	3.2108	3.2108	3.2108
H4	3.7171	2.2616	1.0583		4.2278	4.2278	4.2278
H5	1.0881	2.1042	3.2108	4.2278		1.7616	1.7616
H6	1.0881	2.1042	3.2108	4.2278	1.7616		1.7616
H7	1.0881	2.1042	3.2108	4.2278	1.7616	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.808
C2	C1	H6	110.808	C2	C1	H7	110.808
C2	C3	H4	180.000	H5	C1	H6	108.101
H5	C1	H7	108.101	H6	C1	H7	108.102

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)