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	hartrees
Energy at 0K	-116.384909
Energy at 298.15K
HF Energy	-115.904997
Nuclear repulsion energy	58.634783

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	3487	3290	57.42	37.41	0.21	0.34
2	A₁	3081	2907	13.03	207.65	0.01	0.03
3	A₁	2144	2023	3.86	106.67	0.15	0.26
4	A₁	1423	1343	0.06	6.93	0.46	0.63
5	A₁	947	894	0.60	6.14	0.04	0.07
6	E	3168	2988	3.58	64.05	0.75	0.86
6	E	3168	2988	3.58	64.05	0.75	0.86
7	E	1501	1416	8.92	5.54	0.75	0.86
7	E	1501	1416	8.92	5.54	0.75	0.86
8	E	1062	1002	0.13	0.20	0.75	0.86
8	E	1062	1002	0.13	0.20	0.75	0.86
9	E	648	611	46.36	2.62	0.75	0.86
9	E	648	611	46.36	2.62	0.75	0.86
10	E	328	309	8.08	3.74	0.75	0.86
10	E	328	309	8.08	3.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.215
C3	0.000	0.000	1.428
H4	0.000	0.000	2.491
H5	0.000	1.018	-1.628
H6	0.882	-0.509	-1.628
H7	-0.882	-0.509	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4581	2.6714	3.7340	1.0887	1.0887	1.0887
C2	1.4581		1.2133	2.2759	2.1056	2.1056	2.1056
C3	2.6714	1.2133		1.0626	3.2214	3.2214	3.2214
H4	3.7340	2.2759	1.0626		4.2428	4.2428	4.2428
H5	1.0887	2.1056	3.2214	4.2428		1.7639	1.7639
H6	1.0887	2.1056	3.2214	4.2428	1.7639		1.7639
H7	1.0887	2.1056	3.2214	4.2428	1.7639	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.699
C2	C1	H6	110.699	C2	C1	H7	110.699
C2	C3	H4	180.000	H5	C1	H6	108.216
H5	C1	H7	108.216	H6	C1	H7	108.216

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)