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	hartrees
Energy at 0K	-154.941184
Energy at 298.15K	-154.945616
HF Energy	-154.941184
Nuclear repulsion energy	99.932902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3059	2946	0.00
2	A₁'	2409	2321	0.00
3	A₁'	1471	1417	0.00
4	A₁'	726	700	0.00
5	A₁"	15	15	0.00
6	A₂"	3059	2947	37.62
7	A₂"	1465	1411	0.44
8	A₂"	1175	1132	1.04
9	E'	3125	3011	17.66
9	E'	3125	3011	17.66
10	E'	1548	1491	18.83
10	E'	1548	1491	18.82
11	E'	1110	1069	11.84
11	E'	1110	1069	11.84
12	E'	207	200	13.30
12	E'	207	200	13.30
13	E"	3126	3011	0.00
13	E"	3126	3011	0.00
14	E"	1548	1491	0.00
14	E"	1548	1491	0.00
15	E"	1092	1052	0.00
15	E"	1092	1052	0.00
16	E"	433	417	0.00
16	E"	433	417	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
C3	0.000	0.000	2.062
C4	0.000	0.000	-2.062
H5	0.000	1.025	2.454
H6	-0.887	-0.512	2.454
H7	0.887	-0.512	2.454
H8	0.000	1.025	-2.454
H9	0.887	-0.512	-2.454
H10	-0.887	-0.512	-2.454

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2074	1.4583	2.6657	2.1148	2.1148	2.1148	3.2245	3.2245	3.2245
C2	1.2074		2.6657	1.4583	3.2245	3.2245	3.2245	2.1148	2.1148	2.1148
C3	1.4583	2.6657		4.1240	1.0970	1.0970	1.0970	4.6305	4.6305	4.6305
C4	2.6657	1.4583	4.1240		4.6305	4.6305	4.6305	1.0970	1.0970	1.0970
H5	2.1148	3.2245	1.0970	4.6305		1.7750	1.7750	4.9072	5.2184	5.2184
H6	2.1148	3.2245	1.0970	4.6305	1.7750		1.7750	5.2184	5.2184	4.9072
H7	2.1148	3.2245	1.0970	4.6305	1.7750	1.7750		5.2184	4.9072	5.2184
H8	3.2245	2.1148	4.6305	1.0970	4.9072	5.2184	5.2184		1.7750	1.7750
H9	3.2245	2.1148	4.6305	1.0970	5.2184	5.2184	4.9072	1.7750		1.7750
H10	3.2245	2.1148	4.6305	1.0970	5.2184	4.9072	5.2184	1.7750	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.913
C1	C3	H6	110.913	C1	C3	H7	110.913
C2	C1	C3	180.000	C2	C4	H8	110.913
C2	C4	H9	110.913	C2	C4	H10	110.913
H5	C3	H6	107.992	H5	C3	H7	107.992
H6	C3	H7	107.992	H8	C4	H9	107.992
H8	C4	H10	107.992	H9	C4	H10	107.992

All results from a given calculation for CH₃CCCH₃ (2-Butyne)

using model chemistry: HSEh1PBE/3-21G

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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Number	Element	Mulliken
1	C	-0.044
2	C	-0.044
3	C	-0.707
4	C	-0.707
5	H	0.250
6	H	0.250
7	H	0.250
8	H	0.250
9	H	0.250
10	H	0.250

<r²>	112.231
(<r²>)^1/2	10.594

All results from a given calculation for CH3CCCH3 (2-Butyne)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CCCH₃ (2-Butyne)