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	hartrees
Energy at 0K	-26.117385
Energy at 298.15K	-26.121729
Nuclear repulsion energy	53.434682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2986	2910	0.00
2	A₁'	2315	2256	0.00
3	A₁'	1444	1408	0.00
4	A₁'	706	688	0.00
5	A₁"	26	26	0.00
6	A₂"	2986	2909	111.03
7	A₂"	1439	1402	0.57
8	A₂"	1157	1127	3.15
9	E'	3062	2984	54.64
9	E'	3062	2984	54.65
10	E'	1507	1469	17.27
10	E'	1507	1469	17.27
11	E'	1084	1056	3.59
11	E'	1084	1056	3.59
12	E'	211	206	14.25
12	E'	211	206	14.25
13	E"	3063	2985	0.00
13	E"	3063	2985	0.00
14	E"	1507	1468	0.00
14	E"	1507	1468	0.00
15	E"	1054	1027	0.00
15	E"	1054	1027	0.00
16	E"	378	368	0.00
16	E"	378	368	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	2.093
C4	0.000	0.000	-2.093
H5	0.000	1.024	2.490
H6	-0.887	-0.512	2.490
H7	0.887	-0.512	2.490
H8	0.000	1.024	-2.490
H9	0.887	-0.512	-2.490
H10	-0.887	-0.512	-2.490

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2251	1.4803	2.7054	2.1384	2.1384	2.1384	3.2670	3.2670	3.2670
C2	1.2251		2.7054	1.4803	3.2670	3.2670	3.2670	2.1384	2.1384	2.1384
C3	1.4803	2.7054		4.1857	1.0985	1.0985	1.0985	4.6957	4.6957	4.6957
C4	2.7054	1.4803	4.1857		4.6957	4.6957	4.6957	1.0985	1.0985	1.0985
H5	2.1384	3.2670	1.0985	4.6957		1.7740	1.7740	4.9795	5.2861	5.2861
H6	2.1384	3.2670	1.0985	4.6957	1.7740		1.7740	5.2861	5.2861	4.9795
H7	2.1384	3.2670	1.0985	4.6957	1.7740	1.7740		5.2861	4.9795	5.2861
H8	3.2670	2.1384	4.6957	1.0985	4.9795	5.2861	5.2861		1.7740	1.7740
H9	3.2670	2.1384	4.6957	1.0985	5.2861	5.2861	4.9795	1.7740		1.7740
H10	3.2670	2.1384	4.6957	1.0985	5.2861	4.9795	5.2861	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.181
C1	C3	H6	111.181	C1	C3	H7	111.181
C2	C1	C3	180.000	C2	C4	H8	111.181
C2	C4	H9	111.181	C2	C4	H10	111.181
H5	C3	H6	107.709	H5	C3	H7	107.709
H6	C3	H7	107.709	H8	C4	H9	107.709
H8	C4	H10	107.709	H9	C4	H10	107.709

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

using model chemistry: B3LYP/CEP-121G

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	0.139
2	C	0.139
3	C	-0.659
4	C	-0.659
5	H	0.173
6	H	0.173
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173

<r²>	96.186
(<r²>)^1/2	9.807

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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