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	hartrees
Energy at 0K	-116.392138
Energy at 298.15K
HF Energy	-115.910791
Nuclear repulsion energy	58.628954

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	3499	3329	56.35	36.94	0.20	0.33
2	A₁	3087	2937	12.75	203.44	0.01	0.01
3	A₁	2151	2047	3.08	84.00	0.21	0.35
4	A₁	1421	1352	0.04	6.81	0.50	0.66
5	A₁	950	904	0.59	4.62	0.08	0.15
6	E	3172	3018	4.12	66.14	0.75	0.86
6	E	3172	3018	4.12	66.14	0.75	0.86
7	E	1500	1427	8.06	7.54	0.75	0.86
7	E	1500	1427	8.06	7.54	0.75	0.86
8	E	1063	1012	0.18	0.07	0.75	0.86
8	E	1063	1012	0.18	0.07	0.75	0.86
9	E	649	618	47.32	2.59	0.75	0.86
9	E	649	618	47.32	2.59	0.75	0.86
10	E	335	319	8.22	6.45	0.75	0.86
10	E	335	319	8.22	6.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.214
C3	0.000	0.000	1.429
H4	0.000	0.000	2.490
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		1.4584	2.6725	3.7339	1.0881	1.0881	1.0881
C2	1.4584		1.2141	2.2755	2.1050	2.1050	2.1050
C3	2.6725	1.2141		1.0614	3.2216	3.2216	3.2216
H4	3.7339	2.2755	1.0614		4.2419	4.2419	4.2419
H5	1.0881	2.1050	3.2216	4.2419		1.7634	1.7634
H6	1.0881	2.1050	3.2216	4.2419	1.7634		1.7634
H7	1.0881	2.1050	3.2216	4.2419	1.7634	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.666
C2	C1	H6	110.666	C2	C1	H7	110.666
C2	C3	H4	180.000	H5	C1	H6	108.251
H5	C1	H7	108.251	H6	C1	H7	108.251

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)