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	hartrees
Energy at 0K	-116.290875
Energy at 298.15K
HF Energy	-115.875253
Nuclear repulsion energy	57.935393

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	3485	3485	54.54	40.32	0.21	0.35
2	A₁	3069	3069	16.84	229.76	0.01	0.02
3	A₁	2123	2123	3.24	114.65	0.12	0.22
4	A₁	1397	1397	0.43	7.15	0.48	0.65
5	A₁	946	946	0.83	7.63	0.04	0.07
6	E	3161	3161	5.54	66.77	0.75	0.86
6	E	3161	3161	5.54	66.77	0.75	0.86
7	E	1473	1473	7.79	5.82	0.75	0.86
7	E	1473	1473	7.79	5.82	0.75	0.86
8	E	1045	1045	0.01	0.12	0.75	0.86
8	E	1045	1045	0.01	0.12	0.75	0.86
9	E	556	556	51.31	1.33	0.75	0.86
9	E	556	556	51.31	1.33	0.75	0.86
10	E	267	267	3.07	3.76	0.75	0.86
10	E	267	267	3.07	3.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.258
C2	0.000	0.000	0.213
C3	0.000	0.000	1.447
H4	0.000	0.000	2.520
H5	0.000	1.030	-1.644
H6	0.892	-0.515	-1.644
H7	-0.892	-0.515	-1.644

	C1	C2	C3	H4	H5	H6	H7
C1		1.4716	2.7050	3.7779	1.1001	1.1001	1.1001
C2	1.4716		1.2334	2.3063	2.1244	2.1244	2.1244
C3	2.7050	1.2334		1.0729	3.2584	3.2584	3.2584
H4	3.7779	2.3063	1.0729		4.2897	4.2897	4.2897
H5	1.1001	2.1244	3.2584	4.2897		1.7841	1.7841
H6	1.1001	2.1244	3.2584	4.2897	1.7841		1.7841
H7	1.1001	2.1244	3.2584	4.2897	1.7841	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.559
C2	C1	H6	110.559	C2	C1	H7	110.559
C2	C3	H4	180.000	H5	C1	H6	108.362
H5	C1	H7	108.362	H6	C1	H7	108.362

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/daug-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: MP2/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)