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	hartrees
Energy at 0K	-116.269746
Energy at 298.15K	-116.271969
HF Energy	-115.862345
Nuclear repulsion energy	58.357489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3327	41.68
2	A₁	3073	2926	16.79
3	A₁	2232	2126	0.51
4	A₁	1465	1395	0.09
5	A₁	954	908	1.78
6	E	3148	2998	11.89
6	E	3148	2998	11.89
7	E	1532	1459	6.57
7	E	1532	1459	6.57
8	E	1078	1027	0.55
8	E	1078	1027	0.55
9	E	539	513	53.83
9	E	539	513	53.83
10	E	266	253	0.16
10	E	266	253	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.251
C2	0.000	0.000	0.219
C3	0.000	0.000	1.434
H4	0.000	0.000	2.504
H5	0.000	1.025	-1.639
H6	0.888	-0.513	-1.639
H7	-0.888	-0.513	-1.639

	C1	C2	C3	H4	H5	H6	H7
C1		1.4707	2.6853	3.7548	1.0962	1.0962	1.0962
C2	1.4707		1.2146	2.2841	2.1224	2.1224	2.1224
C3	2.6853	1.2146		1.0695	3.2395	3.2395	3.2395
H4	3.7548	2.2841	1.0695		4.2674	4.2674	4.2674
H5	1.0962	2.1224	3.2395	4.2674		1.7761	1.7761
H6	1.0962	2.1224	3.2395	4.2674	1.7761		1.7761
H7	1.0962	2.1224	3.2395	4.2674	1.7761	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.704
C2	C1	H6	110.704	C2	C1	H7	110.704
C2	C3	H4	180.000	H5	C1	H6	108.211
H5	C1	H7	108.211	H6	C1	H7	108.211

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)