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	hartrees
Energy at 0K	-116.608957
Energy at 298.15K
HF Energy	-116.431146
Nuclear repulsion energy	58.862327

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	3480	3480	59.32	30.20	0.25	0.40
2	A₁	3061	3061	16.10	234.70	0.02	0.03
3	A₁	2193	2193	6.97	150.88	0.12	0.21
4	A₁	1412	1412	0.11	9.28	0.44	0.61
5	A₁	946	946	0.49	6.06	0.03	0.05
6	E	3123	3123	5.67	71.21	0.75	0.86
6	E	3123	3123	5.68	71.20	0.75	0.86
7	E	1495	1495	8.50	5.88	0.75	0.86
7	E	1495	1495	8.50	5.88	0.75	0.86
8	E	1065	1065	0.13	0.23	0.75	0.86
8	E	1065	1065	0.13	0.23	0.75	0.86
9	E	658	658	46.93	2.69	0.75	0.86
9	E	658	658	46.92	2.69	0.75	0.86
10	E	338	338	8.97	3.04	0.75	0.86
10	E	338	338	8.97	3.04	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	2.480
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		1.4549	2.6586	3.7179	1.0883	1.0883	1.0883
C2	1.4549		1.2037	2.2630	2.1042	2.1042	2.1042
C3	2.6586	1.2037		1.0593	3.2111	3.2111	3.2111
H4	3.7179	2.2630	1.0593		4.2291	4.2291	4.2291
H5	1.0883	2.1042	3.2111	4.2291		1.7616	1.7616
H6	1.0883	2.1042	3.2111	4.2291	1.7616		1.7616
H7	1.0883	2.1042	3.2111	4.2291	1.7616	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.837
C2	C1	H6	110.837	C2	C1	H7	110.837
C2	C3	H4	180.000	H5	C1	H6	108.071
H5	C1	H7	108.071	H6	C1	H7	108.071

All results from a given calculation for CH₃CCH (propyne)

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

States and conformations

All results from a given calculation for CH₃CCH (propyne)