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	hartrees
Energy at 0K	-116.537234
Energy at 298.15K
HF Energy	-116.396161
Nuclear repulsion energy	58.295602

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	3498	3364	59.51	32.87	0.24	0.39
2	A₁	3059	2942	18.38	239.31	0.02	0.03
3	A₁	2185	2101	6.23	144.62	0.14	0.25
4	A₁	1399	1346	0.22	8.96	0.44	0.61
5	A₁	947	911	0.75	6.39	0.04	0.07
6	E	3136	3017	6.67	73.30	0.75	0.86
6	E	3136	3017	6.67	73.30	0.75	0.86
7	E	1465	1409	8.18	5.94	0.75	0.86
7	E	1465	1409	8.18	5.94	0.75	0.86
8	E	1043	1004	0.04	0.21	0.75	0.86
8	E	1043	1004	0.04	0.21	0.75	0.86
9	E	599	577	52.27	2.67	0.75	0.86
9	E	599	577	52.27	2.67	0.75	0.86
10	E	304	293	5.81	4.75	0.75	0.86
10	E	304	293	5.81	4.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.250
C2	0.000	0.000	0.216
C3	0.000	0.000	1.435
H4	0.000	0.000	2.504
H5	0.000	1.027	-1.637
H6	0.890	-0.514	-1.637
H7	-0.890	-0.514	-1.637

	C1	C2	C3	H4	H5	H6	H7
C1		1.4653	2.6848	3.7541	1.0980	1.0980	1.0980
C2	1.4653		1.2195	2.2888	2.1187	2.1187	2.1187
C3	2.6848	1.2195		1.0692	3.2397	3.2397	3.2397
H4	3.7541	2.2888	1.0692		4.2672	4.2672	4.2672
H5	1.0980	2.1187	3.2397	4.2672		1.7792	1.7792
H6	1.0980	2.1187	3.2397	4.2672	1.7792		1.7792
H7	1.0980	2.1187	3.2397	4.2672	1.7792	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.676
C2	C1	H6	110.676	C2	C1	H7	110.676
C2	C3	H4	180.000	H5	C1	H6	108.241
H5	C1	H7	108.241	H6	C1	H7	108.240

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)