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	hartrees
Energy at 0K	-115.823530
Energy at 298.15K
HF Energy	-115.823530
Nuclear repulsion energy	58.976577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3675	3318	60.58
2	A₁	3195	2884	21.06
3	A₁	2395	2162	0.98
4	A₁	1592	1437	0.46
5	A₁	995	899	4.84
6	E	3265	2948	17.44
6	E	3265	2948	17.44
7	E	1641	1481	9.28
7	E	1641	1481	9.28
8	E	1198	1082	2.19
8	E	1198	1082	2.19
9	E	881	796	69.58
9	E	881	796	69.58
10	E	412	372	16.21
10	E	412	372	16.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.240
C2	0.000	0.000	0.223
C3	0.000	0.000	1.418
H4	0.000	0.000	2.471
H5	0.000	1.012	-1.626
H6	0.877	-0.506	-1.626
H7	-0.877	-0.506	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4626	2.6577	3.7106	1.0836	1.0836	1.0836
C2	1.4626		1.1951	2.2480	2.1082	2.1082	2.1082
C3	2.6577	1.1951		1.0529	3.2082	3.2082	3.2082
H4	3.7106	2.2480	1.0529		4.2204	4.2204	4.2204
H5	1.0836	2.1082	3.2082	4.2204		1.7533	1.7533
H6	1.0836	2.1082	3.2082	4.2204	1.7533		1.7533
H7	1.0836	2.1082	3.2082	4.2204	1.7533	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.903
C2	C1	H6	110.903	C2	C1	H7	110.903
C2	C3	H4	180.000	H5	C1	H6	108.002
H5	C1	H7	108.002	H6	C1	H7	108.002

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/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	-0.393
2	C	-0.031
3	C	-0.496
4	H	0.336
5	H	0.194
6	H	0.194
7	H	0.194

	x	y	z	Total
	0.000	0.000	-0.715	0.715
CHELPG	0.000	0.001	-0.661	0.661
AIM
ESP

<r²>	49.749
(<r²>)^1/2	7.053

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)