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	hartrees
Energy at 0K	-116.632690
Energy at 298.15K
HF Energy	-116.632690
Nuclear repulsion energy	58.602308

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	3503	3503	65.09	26.18	0.29	0.45
2	A₁	3057	3057	17.19	246.51	0.02	0.04
3	A₁	2246	2246	10.63	182.63	0.12	0.22
4	A₁	1389	1389	0.00	10.87	0.46	0.63
5	A₁	963	963	0.30	6.25	0.02	0.05
6	E	3140	3140	5.43	75.52	0.75	0.86
6	E	3140	3140	5.43	75.57	0.75	0.86
7	E	1455	1455	9.34	6.04	0.75	0.86
7	E	1455	1455	9.35	6.04	0.75	0.86
8	E	1034	1034	0.16	0.18	0.75	0.86
8	E	1034	1034	0.16	0.18	0.75	0.86
9	E	617	617	52.58	2.57	0.75	0.86
9	E	617	617	52.58	2.58	0.75	0.86
10	E	325	325	7.22	3.45	0.75	0.86
10	E	325	325	7.21	3.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.215
C3	0.000	0.000	1.425
H4	0.000	0.000	2.493
H5	0.000	1.026	-1.629
H6	0.889	-0.513	-1.629
H7	-0.889	-0.513	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4560	2.6666	3.7346	1.0969	1.0969	1.0969
C2	1.4560		1.2106	2.2785	2.1101	2.1101	2.1101
C3	2.6666	1.2106		1.0680	3.2221	3.2221	3.2221
H4	3.7346	2.2785	1.0680		4.2481	4.2481	4.2481
H5	1.0969	2.1101	3.2221	4.2481		1.7772	1.7772
H6	1.0969	2.1101	3.2221	4.2481	1.7772		1.7772
H7	1.0969	2.1101	3.2221	4.2481	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.702
C2	C1	H6	110.702	C2	C1	H7	110.702
C2	C3	H4	180.000	H5	C1	H6	108.213
H5	C1	H7	108.213	H6	C1	H7	108.213

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/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	-0.181
2	C	-1.106
3	C	1.869
4	H	-0.677
5	H	0.031
6	H	0.031
7	H	0.031

	x	y	z	Total
	0.000	0.000	-0.853	0.853
CHELPG
AIM
ESP

<r²>	50.166
(<r²>)^1/2	7.083

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)