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	hartrees
Energy at 0K	-116.636073
Energy at 298.15K
HF Energy	-116.636073
Nuclear repulsion energy	58.423619

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	3511	3378	47.17	37.59	0.19	0.32
2	A₁	3040	2924	24.33	194.74	0.01	0.01
3	A₁	2225	2140	3.22	85.33	0.31	0.47
4	A₁	1473	1417	0.14	30.31	0.52	0.69
5	A₁	951	915	1.50	3.30	0.20	0.34
6	E	3111	2993	17.18	95.27	0.75	0.86
6	E	3111	2993	17.19	95.27	0.75	0.86
7	E	1536	1477	8.57	24.46	0.75	0.86
7	E	1536	1477	8.57	24.46	0.75	0.86
8	E	1099	1057	2.57	0.01	0.75	0.86
8	E	1099	1057	2.57	0.01	0.75	0.86
9	E	668	642	65.79	1.61	0.75	0.86
9	E	668	642	65.79	1.61	0.75	0.86
10	E	350	336	6.73	11.61	0.75	0.86
10	E	350	336	6.73	11.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.246
C2	0.000	0.000	0.217
C3	0.000	0.000	1.433
H4	0.000	0.000	2.497
H5	0.000	1.022	-1.641
H6	0.885	-0.511	-1.641
H7	-0.885	-0.511	-1.641

	C1	C2	C3	H4	H5	H6	H7
C1		1.4627	2.6784	3.7424	1.0960	1.0960	1.0960
C2	1.4627		1.2158	2.2797	2.1207	2.1207	2.1207
C3	2.6784	1.2158		1.0640	3.2393	3.2393	3.2393
H4	3.7424	2.2797	1.0640		4.2622	4.2622	4.2622
H5	1.0960	2.1207	3.2393	4.2622		1.7705	1.7705
H6	1.0960	2.1207	3.2393	4.2622	1.7705		1.7705
H7	1.0960	2.1207	3.2393	4.2622	1.7705	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.147
C2	C1	H6	111.147	C2	C1	H7	111.147
C2	C3	H4	180.000	H5	C1	H6	107.745
H5	C1	H7	107.745	H6	C1	H7	107.745

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/6-31G

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	-0.501
2	C	0.116
3	C	-0.437
4	H	0.256
5	H	0.189
6	H	0.189
7	H	0.189

	x	y	z	Total
	0.000	0.000	-0.748	0.748
CHELPG
AIM
ESP

<r²>	50.168
(<r²>)^1/2	7.083

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)