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	hartrees
Energy at 0K	-116.661843
Energy at 298.15K
HF Energy	-116.661843
Nuclear repulsion energy	58.956910

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	3338	67.32	25.63	0.18	0.31
2	A₁	3058	2918	14.59	217.83	0.01	0.02
3	A₁	2255	2151	9.05	132.17	0.23	0.37
4	A₁	1417	1351	0.24	14.40	0.55	0.71
5	A₁	960	916	0.31	2.91	0.09	0.17
6	E	3129	2986	5.90	79.98	0.75	0.86
6	E	3129	2986	5.90	79.98	0.75	0.86
7	E	1481	1413	10.01	10.97	0.75	0.86
7	E	1481	1413	10.01	10.97	0.75	0.86
8	E	1055	1006	0.70	0.06	0.75	0.86
8	E	1055	1006	0.70	0.06	0.75	0.86
9	E	674	643	53.50	5.46	0.75	0.86
9	E	674	643	53.50	5.45	0.75	0.86
10	E	351	335	11.62	11.11	0.75	0.86
10	E	351	335	11.62	11.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.234
C2	0.000	0.000	0.216
C3	0.000	0.000	1.416
H4	0.000	0.000	2.478
H5	0.000	1.020	-1.623
H6	0.883	-0.510	-1.623
H7	-0.883	-0.510	-1.623

	C1	C2	C3	H4	H5	H6	H7
C1		1.4501	2.6498	3.7122	1.0914	1.0914	1.0914
C2	1.4501		1.1997	2.2620	2.1028	2.1028	2.1028
C3	2.6498	1.1997		1.0624	3.2052	3.2052	3.2052
H4	3.7122	2.2620	1.0624		4.2259	4.2259	4.2259
H5	1.0914	2.1028	3.2052	4.2259		1.7663	1.7663
H6	1.0914	2.1028	3.2052	4.2259	1.7663		1.7663
H7	1.0914	2.1028	3.2052	4.2259	1.7663	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.874
C2	C1	H6	110.874	C2	C1	H7	110.874
C2	C3	H4	180.000	H5	C1	H6	108.033
H5	C1	H7	108.033	H6	C1	H7	108.033

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/TZVP

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	-0.475
2	C	0.008
3	C	-0.134
4	H	0.147
5	H	0.151
6	H	0.151
7	H	0.151

	x	y	z	Total
	0.000	0.000	-0.837	0.837
CHELPG
AIM
ESP

<r²>	49.629
(<r²>)^1/2	7.045

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)