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	hartrees
Energy at 0K	-155.754035
Energy at 298.15K	-155.758189
HF Energy	-155.754035
Nuclear repulsion energy	99.337968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2967	2918	0.00
2	A₁'	2312	2273	0.00
3	A₁'	1396	1373	0.00
4	A₁'	726	714	0.00
5	A₁"	18	17	0.00
6	A₂"	2967	2918	75.65
7	A₂"	1392	1369	7.44
8	A₂"	1176	1157	0.04
9	E'	3031	2981	26.32
9	E'	3031	2981	26.32
10	E'	1461	1437	12.19
10	E'	1461	1437	12.19
11	E'	1046	1029	5.84
11	E'	1046	1029	5.84
12	E'	202	198	9.43
12	E'	202	198	9.43
13	E"	3032	2982	0.00
13	E"	3032	2982	0.00
14	E"	1460	1436	0.00
14	E"	1460	1436	0.00
15	E"	1014	997	0.00
15	E"	1014	997	0.00
16	E"	341	335	0.00
16	E"	341	335	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	2.070
C4	0.000	0.000	-2.070
H5	0.000	1.028	2.477
H6	-0.890	-0.514	2.477
H7	0.890	-0.514	2.477
H8	0.000	1.028	-2.477
H9	0.890	-0.514	-2.477
H10	-0.890	-0.514	-2.477

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2211	1.4598	2.6809	2.1304	2.1304	2.1304	3.2538	3.2538	3.2538
C2	1.2211		2.6809	1.4598	3.2538	3.2538	3.2538	2.1304	2.1304	2.1304
C3	1.4598	2.6809		4.1407	1.1054	1.1054	1.1054	4.6617	4.6617	4.6617
C4	2.6809	1.4598	4.1407		4.6617	4.6617	4.6617	1.1054	1.1054	1.1054
H5	2.1304	3.2538	1.1054	4.6617		1.7806	1.7806	4.9531	5.2635	5.2635
H6	2.1304	3.2538	1.1054	4.6617	1.7806		1.7806	5.2635	5.2635	4.9531
H7	2.1304	3.2538	1.1054	4.6617	1.7806	1.7806		5.2635	4.9531	5.2635
H8	3.2538	2.1304	4.6617	1.1054	4.9531	5.2635	5.2635		1.7806	1.7806
H9	3.2538	2.1304	4.6617	1.1054	5.2635	5.2635	4.9531	1.7806		1.7806
H10	3.2538	2.1304	4.6617	1.1054	5.2635	4.9531	5.2635	1.7806	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.560
C1	C3	H6	111.560	C1	C3	H7	111.560
C2	C1	C3	180.000	C2	C4	H8	111.560
C2	C4	H9	111.560	C2	C4	H10	111.560
H5	C3	H6	107.304	H5	C3	H7	107.304
H6	C3	H7	107.304	H8	C4	H9	107.304
H8	C4	H10	107.304	H9	C4	H10	107.304

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.065
2	C	0.065
3	C	-0.634
4	C	-0.634
5	H	0.190
6	H	0.190
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.190

	x	y	z
x	4.172	0.000	0.000
y	0.000	4.172	-0.007
z	0.000	-0.007	10.187

<r²>	113.401
(<r²>)^1/2	10.649

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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