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	hartrees
Energy at 0K	-116.702854
Energy at 298.15K
HF Energy	-116.702854
Nuclear repulsion energy	58.770163

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	3474	3348	60.59	29.45	0.19	0.33
2	A₁	3030	2920	19.01	223.01	0.01	0.02
3	A₁	2219	2139	8.23	131.56	0.23	0.37
4	A₁	1421	1370	0.08	16.43	0.52	0.69
5	A₁	940	906	0.56	2.88	0.09	0.17
6	E	3093	2981	10.02	84.63	0.75	0.86
6	E	3093	2981	10.02	84.63	0.75	0.86
7	E	1491	1437	8.09	11.79	0.75	0.86
7	E	1491	1437	8.09	11.79	0.75	0.86
8	E	1057	1018	0.15	0.02	0.75	0.86
8	E	1057	1018	0.15	0.02	0.75	0.86
9	E	651	627	54.11	4.70	0.75	0.86
9	E	651	627	54.11	4.71	0.75	0.86
10	E	337	324	9.48	11.58	0.75	0.86
10	E	337	324	9.48	11.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.217
C3	0.000	0.000	1.421
H4	0.000	0.000	2.484
H5	0.000	1.022	-1.627
H6	0.885	-0.511	-1.627
H7	-0.885	-0.511	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4564	2.6602	3.7235	1.0933	1.0933	1.0933
C2	1.4564		1.2038	2.2671	2.1086	2.1086	2.1086
C3	2.6602	1.2038		1.0633	3.2149	3.2149	3.2149
H4	3.7235	2.2671	1.0633		4.2365	4.2365	4.2365
H5	1.0933	2.1086	3.2149	4.2365		1.7705	1.7705
H6	1.0933	2.1086	3.2149	4.2365	1.7705		1.7705
H7	1.0933	2.1086	3.2149	4.2365	1.7705	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.778
C2	C1	H6	110.778	C2	C1	H7	110.778
C2	C3	H4	180.000	H5	C1	H6	108.134
H5	C1	H7	108.134	H6	C1	H7	108.134

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/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	-0.451
2	C	0.021
3	C	-0.121
4	H	0.133
5	H	0.139
6	H	0.139
7	H	0.139

	x	y	z	Total
	0.000	0.000	-0.827	0.827
CHELPG
AIM
ESP

<r²>	49.912
(<r²>)^1/2	7.065

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)