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	hartrees
Energy at 0K	-116.538333
Energy at 298.15K
HF Energy	-116.396757
Nuclear repulsion energy	58.311420

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	3494	3494	60.66	32.91	0.26	0.41
2	A₁	3056	3056	18.50	240.78	0.02	0.03
3	A₁	2184	2184	6.20	152.14	0.12	0.22
4	A₁	1401	1401	0.25	9.56	0.45	0.62
5	A₁	946	946	0.70	6.91	0.03	0.06
6	E	3135	3135	6.78	73.79	0.75	0.86
6	E	3135	3135	6.78	73.75	0.75	0.86
7	E	1469	1469	8.23	6.15	0.75	0.86
7	E	1469	1469	8.24	6.14	0.75	0.86
8	E	1044	1044	0.03	0.15	0.75	0.86
8	E	1044	1044	0.03	0.15	0.75	0.86
9	E	590	590	51.79	2.22	0.75	0.85
9	E	590	590	51.77	2.31	0.75	0.86
10	E	302	302	5.23	3.76	0.75	0.86
10	E	302	302	5.25	3.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.249
C2	0.000	0.000	0.216
C3	0.000	0.000	1.435
H4	0.000	0.000	2.503
H5	0.000	1.027	-1.637
H6	0.889	-0.513	-1.637
H7	-0.889	-0.513	-1.637

	C1	C2	C3	H4	H5	H6	H7
C1		1.4651	2.6844	3.7528	1.0975	1.0975	1.0975
C2	1.4651		1.2193	2.2877	2.1179	2.1179	2.1179
C3	2.6844	1.2193		1.0684	3.2387	3.2387	3.2387
H4	3.7528	2.2877	1.0684		4.2654	4.2654	4.2654
H5	1.0975	2.1179	3.2387	4.2654		1.7787	1.7787
H6	1.0975	2.1179	3.2387	4.2654	1.7787		1.7787
H7	1.0975	2.1179	3.2387	4.2654	1.7787	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.655
C2	C1	H6	110.655	C2	C1	H7	110.655
C2	C3	H4	180.000	H5	C1	H6	108.262
H5	C1	H7	108.262	H6	C1	H7	108.262

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)