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	hartrees
Energy at 0K	-116.608211
Energy at 298.15K
HF Energy	-116.431039
Nuclear repulsion energy	58.864028

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	3488	3346	59.27	30.02	0.25	0.40
2	A₁	3060	2935	16.16	235.67	0.02	0.03
3	A₁	2194	2105	6.95	149.91	0.13	0.23
4	A₁	1423	1366	0.10	9.73	0.43	0.60
5	A₁	945	907	0.50	5.93	0.03	0.05
6	E	3123	2996	5.66	71.16	0.75	0.86
6	E	3123	2996	5.66	71.16	0.75	0.86
7	E	1497	1436	8.46	5.81	0.75	0.86
7	E	1497	1436	8.46	5.81	0.75	0.86
8	E	1067	1024	0.13	0.25	0.75	0.86
8	E	1067	1024	0.13	0.25	0.75	0.86
9	E	664	637	46.96	2.80	0.75	0.86
9	E	664	637	46.96	2.80	0.75	0.86
10	E	339	325	8.92	3.25	0.75	0.86
10	E	339	325	8.92	3.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.217
C3	0.000	0.000	1.421
H4	0.000	0.000	2.479
H5	0.000	1.017	-1.625
H6	0.881	-0.509	-1.625
H7	-0.881	-0.509	-1.625

	C1	C2	C3	H4	H5	H6	H7
C1		1.4550	2.6587	3.7173	1.0884	1.0884	1.0884
C2	1.4550		1.2037	2.2624	2.1039	2.1039	2.1039
C3	2.6587	1.2037		1.0586	3.2107	3.2107	3.2107
H4	3.7173	2.2624	1.0586		4.2281	4.2281	4.2281
H5	1.0884	2.1039	3.2107	4.2281		1.7623	1.7623
H6	1.0884	2.1039	3.2107	4.2281	1.7623		1.7623
H7	1.0884	2.1039	3.2107	4.2281	1.7623	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.800
C2	C1	H6	110.800	C2	C1	H7	110.800
C2	C3	H4	180.000	H5	C1	H6	108.110
H5	C1	H7	108.110	H6	C1	H7	108.110

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)