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	hartrees
Energy at 0K	-116.501392
Energy at 298.15K
HF Energy	-116.501392
Nuclear repulsion energy	58.197227

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	3417	3417	63.06	30.94	0.27	0.43
2	A₁	2965	2965	19.60	278.80	0.03	0.05
3	A₁	2164	2164	12.24	200.31	0.13	0.23
4	A₁	1334	1334	0.00	16.63	0.43	0.60
5	A₁	941	941	0.13	5.63	0.01	0.03
6	E	3041	3041	5.50	86.97	0.75	0.86
6	E	3041	3041	5.50	86.91	0.75	0.86
7	E	1399	1399	8.88	6.96	0.75	0.86
7	E	1399	1399	8.88	6.99	0.75	0.86
8	E	992	992	0.18	0.15	0.75	0.86
8	E	992	992	0.18	0.16	0.75	0.86
9	E	550	550	52.97	2.01	0.75	0.86
9	E	550	550	52.97	1.99	0.75	0.86
10	E	297	297	4.67	3.43	0.75	0.86
10	E	297	297	4.67	3.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.247
C2	0.000	0.000	0.213
C3	0.000	0.000	1.436
H4	0.000	0.000	2.512
H5	0.000	1.033	-1.642
H6	0.895	-0.517	-1.642
H7	-0.895	-0.517	-1.642

	C1	C2	C3	H4	H5	H6	H7
C1		1.4595	2.6825	3.7581	1.1063	1.1063	1.1063
C2	1.4595		1.2231	2.2987	2.1230	2.1230	2.1230
C3	2.6825	1.2231		1.0756	3.2464	3.2464	3.2464
H4	3.7581	2.2987	1.0756		4.2798	4.2798	4.2798
H5	1.1063	2.1230	3.2464	4.2798		1.7899	1.7899
H6	1.1063	2.1230	3.2464	4.2798	1.7899		1.7899
H7	1.1063	2.1230	3.2464	4.2798	1.7899	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.918
C2	C1	H6	110.918	C2	C1	H7	110.918
C2	C3	H4	180.000	H5	C1	H6	107.987
H5	C1	H7	107.987	H6	C1	H7	107.987

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.186
2	C	-0.808
3	C	2.009
4	H	-0.836
5	H	-0.060
6	H	-0.060
7	H	-0.060

	x	y	z	Total
	0.000	0.000	-0.887	0.887
CHELPG
AIM
ESP

<r²>	50.834
(<r²>)^1/2	7.130

All results from a given calculation for CH3CCH (propyne)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)