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	hartrees
Energy at 0K	-154.866189
Energy at 298.15K	-154.870829
Nuclear repulsion energy	99.897824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3209	2888	0.00
2	A₁'	2531	2278	0.00
3	A₁'	1583	1424	0.00
4	A₁'	755	679	0.00
5	A₁"	22	20	0.00
6	A₂"	3208	2887	104.01
7	A₂"	1578	1420	0.04
8	A₂"	1233	1109	11.51
9	E'	3293	2963	64.05
9	E'	3293	2963	64.05
10	E'	1639	1475	22.78
10	E'	1639	1475	22.78
11	E'	1189	1070	1.21
11	E'	1189	1070	1.21
12	E'	226	204	17.90
12	E'	226	204	17.90
13	E"	3293	2963	0.00
13	E"	3293	2963	0.00
14	E"	1638	1474	0.00
14	E"	1638	1474	0.00
15	E"	1180	1062	0.00
15	E"	1180	1062	0.00
16	E"	485	436	0.00
16	E"	485	436	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
C3	0.000	0.000	2.074
C4	0.000	0.000	-2.074
H5	0.000	1.013	2.458
H6	-0.877	-0.506	2.458
H7	0.877	-0.506	2.458
H8	0.000	1.013	-2.458
H9	0.877	-0.506	-2.458
H10	-0.877	-0.506	-2.458

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2017	1.4732	2.6749	2.1155	2.1155	2.1155	3.2223	3.2223	3.2223
C2	1.2017		2.6749	1.4732	3.2223	3.2223	3.2223	2.1155	2.1155	2.1155
C3	1.4732	2.6749		4.1481	1.0833	1.0833	1.0833	4.6440	4.6440	4.6440
C4	2.6749	1.4732	4.1481		4.6440	4.6440	4.6440	1.0833	1.0833	1.0833
H5	2.1155	3.2223	1.0833	4.6440		1.7544	1.7544	4.9163	5.2199	5.2199
H6	2.1155	3.2223	1.0833	4.6440	1.7544		1.7544	5.2199	5.2199	4.9163
H7	2.1155	3.2223	1.0833	4.6440	1.7544	1.7544		5.2199	4.9163	5.2199
H8	3.2223	2.1155	4.6440	1.0833	4.9163	5.2199	5.2199		1.7544	1.7544
H9	3.2223	2.1155	4.6440	1.0833	5.2199	5.2199	4.9163	1.7544		1.7544
H10	3.2223	2.1155	4.6440	1.0833	5.2199	4.9163	5.2199	1.7544	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.767
C1	C3	H6	110.767	C1	C3	H7	110.767
C2	C1	C3	180.000	C2	C4	H8	110.767
C2	C4	H9	110.767	C2	C4	H10	110.767
H5	C3	H6	108.145	H5	C3	H7	108.145
H6	C3	H7	108.145	H8	C4	H9	108.145
H8	C4	H10	108.145	H9	C4	H10	108.145

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

using model chemistry: HF/LANL2DZ

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	-0.022
2	C	-0.022
3	C	-0.599
4	C	-0.599
5	H	0.207
6	H	0.207
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207

<r²>	113.171
(<r²>)^1/2	10.638

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

using model chemistry: HF/LANL2DZ

States and conformations

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