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	hartrees
Energy at 0K	-155.992838
Energy at 298.15K	-155.997153
Nuclear repulsion energy	100.071615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3024	2919	0.00
2	A₁'	2380	2297	0.00
3	A₁'	1420	1370	0.00
4	A₁'	727	702	0.00
5	A₁"	29	28	0.00
6	A₂"	3024	2918	67.94
7	A₂"	1413	1364	10.06
8	A₂"	1174	1133	0.01
9	E'	3083	2975	26.12
9	E'	3083	2975	26.12
10	E'	1480	1428	9.81
10	E'	1480	1428	9.81
11	E'	1066	1029	1.82
11	E'	1066	1029	1.82
12	E'	206	198	8.99
12	E'	206	198	8.99
13	E"	3084	2976	0.00
13	E"	3084	2976	0.00
14	E"	1480	1428	0.00
14	E"	1480	1428	0.00
15	E"	1041	1005	0.00
15	E"	1041	1005	0.00
16	E"	381	367	0.00
16	E"	381	367	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	2.058
C4	0.000	0.000	-2.058
H5	0.000	1.020	2.458
H6	-0.884	-0.510	2.458
H7	0.884	-0.510	2.458
H8	0.000	1.020	-2.458
H9	0.884	-0.510	-2.458
H10	-0.884	-0.510	-2.458

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2036	1.4562	2.6598	2.1180	2.1180	2.1180	3.2253	3.2253	3.2253
C2	1.2036		2.6598	1.4562	3.2253	3.2253	3.2253	2.1180	2.1180	2.1180
C3	1.4562	2.6598		4.1160	1.0959	1.0959	1.0959	4.6297	4.6297	4.6297
C4	2.6598	1.4562	4.1160		4.6297	4.6297	4.6297	1.0959	1.0959	1.0959
H5	2.1180	3.2253	1.0959	4.6297		1.7672	1.7672	4.9157	5.2238	5.2238
H6	2.1180	3.2253	1.0959	4.6297	1.7672		1.7672	5.2238	5.2238	4.9157
H7	2.1180	3.2253	1.0959	4.6297	1.7672	1.7672		5.2238	4.9157	5.2238
H8	3.2253	2.1180	4.6297	1.0959	4.9157	5.2238	5.2238		1.7672	1.7672
H9	3.2253	2.1180	4.6297	1.0959	5.2238	5.2238	4.9157	1.7672		1.7672
H10	3.2253	2.1180	4.6297	1.0959	5.2238	4.9157	5.2238	1.7672	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.399
C1	C3	H6	111.399	C1	C3	H7	111.399
C2	C1	C3	180.000	C2	C4	H8	111.399
C2	C4	H9	111.399	C2	C4	H10	111.399
H5	C3	H6	107.476	H5	C3	H7	107.476
H6	C3	H7	107.476	H8	C4	H9	107.476
H8	C4	H10	107.476	H9	C4	H10	107.476

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.060
2	C	0.060
3	C	-0.494
4	C	-0.494
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144

<r²>	112.076
(<r²>)^1/2	10.587

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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