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	hartrees
Energy at 0K	-155.803983
Energy at 298.15K	-155.808309
HF Energy	-155.803983
Nuclear repulsion energy	99.947007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3055	2917	0.00
2	A₁'	2383	2275	0.00
3	A₁'	1416	1352	0.00
4	A₁'	740	707	0.00
5	A₁"	33	31	0.00
6	A₂"	3056	2918	66.82
7	A₂"	1416	1352	1.40
8	A₂"	1193	1139	0.01
9	E'	3131	2989	17.49
9	E'	3131	2989	17.50
10	E'	1481	1414	16.34
10	E'	1481	1414	16.34
11	E'	1061	1014	2.43
11	E'	1061	1014	2.43
12	E'	206	197	15.20
12	E'	206	197	15.20
13	E"	3132	2990	0.00
13	E"	3132	2990	0.00
14	E"	1481	1414	0.00
14	E"	1481	1414	0.00
15	E"	1037	990	0.00
15	E"	1037	990	0.00
16	E"	381	364	0.00
16	E"	381	364	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
C3	0.000	0.000	2.062
C4	0.000	0.000	-2.062
H5	0.000	1.021	2.457
H6	-0.884	-0.511	2.457
H7	0.884	-0.511	2.457
H8	0.000	1.021	-2.457
H9	0.884	-0.511	-2.457
H10	-0.884	-0.511	-2.457

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	1.4563	2.6671	2.1145	2.1145	2.1145	3.2281	3.2281	3.2281
C2	1.2108		2.6671	1.4563	3.2281	3.2281	3.2281	2.1145	2.1145	2.1145
C3	1.4563	2.6671		4.1234	1.0951	1.0951	1.0951	4.6326	4.6326	4.6326
C4	2.6671	1.4563	4.1234		4.6326	4.6326	4.6326	1.0951	1.0951	1.0951
H5	2.1145	3.2281	1.0951	4.6326		1.7689	1.7689	4.9138	5.2225	5.2225
H6	2.1145	3.2281	1.0951	4.6326	1.7689		1.7689	5.2225	5.2225	4.9138
H7	2.1145	3.2281	1.0951	4.6326	1.7689	1.7689		5.2225	4.9138	5.2225
H8	3.2281	2.1145	4.6326	1.0951	4.9138	5.2225	5.2225		1.7689	1.7689
H9	3.2281	2.1145	4.6326	1.0951	5.2225	5.2225	4.9138	1.7689		1.7689
H10	3.2281	2.1145	4.6326	1.0951	5.2225	4.9138	5.2225	1.7689	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.155
C1	C3	H6	111.155	C1	C3	H7	111.155
C2	C1	C3	180.000	C2	C4	H8	111.155
C2	C4	H9	111.155	C2	C4	H10	111.155
H5	C3	H6	107.736	H5	C3	H7	107.736
H6	C3	H7	107.736	H8	C4	H9	107.736
H8	C4	H10	107.736	H9	C4	H10	107.736

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.421
2	C	0.421
3	C	-0.995
4	C	-0.995
5	H	0.192
6	H	0.192
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

<r²>	112.559
(<r²>)^1/2	10.609

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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