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	hartrees
Energy at 0K	-116.296315
Energy at 298.15K
HF Energy	-115.869971
Nuclear repulsion energy	58.534521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3538	3317	44.00
2	A₁	3124	2929	17.99
3	A₁	2259	2118	0.37
4	A₁	1474	1382	0.77
5	A₁	960	900	1.57
6	E	3206	3006	12.44
6	E	3206	3006	12.44
7	E	1544	1448	5.11
7	E	1544	1448	5.11
8	E	1089	1021	0.25
8	E	1089	1021	0.25
9	E	587	550	48.75
9	E	587	550	48.75
10	E	300	281	1.46
10	E	300	281	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.220
C3	0.000	0.000	1.430
H4	0.000	0.000	2.493
H5	0.000	1.019	-1.634
H6	0.882	-0.509	-1.634
H7	-0.882	-0.509	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4679	2.6782	3.7410	1.0895	1.0895	1.0895
C2	1.4679		1.2102	2.2731	2.1151	2.1151	2.1151
C3	2.6782	1.2102		1.0628	3.2287	3.2287	3.2287
H4	3.7410	2.2731	1.0628		4.2505	4.2505	4.2505
H5	1.0895	2.1151	3.2287	4.2505		1.7649	1.7649
H6	1.0895	2.1151	3.2287	4.2505	1.7649		1.7649
H7	1.0895	2.1151	3.2287	4.2505	1.7649	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.724
C2	C1	H6	110.724	C2	C1	H7	110.724
C2	C3	H4	180.000	H5	C1	H6	108.190
H5	C1	H7	108.190	H6	C1	H7	108.190

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCD/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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All results from a given calculation for CH3CCH (propyne)

using model chemistry: CCD/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)