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	hartrees
Energy at 0K	-116.528209
Energy at 298.15K
HF Energy	-116.388807
Nuclear repulsion energy	58.589470

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	3521	3521	53.58	36.56	0.21	0.35
2	A₁	3084	3084	18.03	166.59	0.01	0.01
3	A₁	2218	2218	1.34	72.77	0.30	0.46
4	A₁	1448	1448	0.65	19.61	0.54	0.70
5	A₁	954	954	1.09	3.62	0.21	0.35
6	E	3160	3160	10.60	81.80	0.75	0.86
6	E	3160	3160	10.60	81.80	0.75	0.86
7	E	1518	1518	5.93	19.28	0.75	0.86
7	E	1518	1518	5.93	19.28	0.75	0.86
8	E	1075	1075	1.07	0.03	0.75	0.86
8	E	1075	1075	1.07	0.03	0.75	0.86
9	E	595	595	49.34	0.12	0.75	0.86
9	E	595	595	49.34	0.12	0.75	0.86
10	E	327	327	2.26	9.48	0.75	0.86
10	E	327	327	2.26	9.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.217
C3	0.000	0.000	1.429
H4	0.000	0.000	2.491
H5	0.000	1.019	-1.634
H6	0.883	-0.510	-1.634
H7	-0.883	-0.510	-1.634

	C1	C2	C3	H4	H5	H6	H7
C1		1.4605	2.6721	3.7348	1.0914	1.0914	1.0914
C2	1.4605		1.2116	2.2743	2.1130	2.1130	2.1130
C3	2.6721	1.2116		1.0627	3.2277	3.2277	3.2277
H4	3.7348	2.2743	1.0627		4.2493	4.2493	4.2493
H5	1.0914	2.1130	3.2277	4.2493		1.7652	1.7652
H6	1.0914	2.1130	3.2277	4.2493	1.7652		1.7652
H7	1.0914	2.1130	3.2277	4.2493	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.962
C2	C1	H6	110.962	C2	C1	H7	110.962
C2	C3	H4	180.000	H5	C1	H6	107.940
H5	C1	H7	107.940	H6	C1	H7	107.940

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)