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	hartrees
Energy at 0K	-154.077029
Energy at 298.15K	-154.081203
Nuclear repulsion energy	98.806185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3288	2935	0.00
2	A₁'	2578	2300	0.00
3	A₁'	1569	1400	0.00
4	A₁'	753	672	0.00
5	A₁"	16	15	0.00
6	A₂"	3290	2936	4.52
7	A₂"	1559	1392	11.03
8	A₂"	1225	1094	6.45
9	E'	3443	3072	0.00
9	E'	3443	3072	0.00
10	E'	1659	1481	10.28
10	E'	1659	1481	10.28
11	E'	1154	1030	7.09
11	E'	1154	1030	7.09
12	E'	210	188	4.59
12	E'	210	188	4.59
13	E"	3443	3073	0.00
13	E"	3443	3073	0.00
14	E"	1659	1481	0.00
14	E"	1659	1481	0.00
15	E"	1135	1013	0.00
15	E"	1135	1013	0.00
16	E"	410	365	0.00
16	E"	410	365	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.603
C2	0.000	0.000	-0.603
C3	0.000	0.000	2.092
C4	0.000	0.000	-2.092
H5	0.000	1.032	2.485
H6	-0.894	-0.516	2.485
H7	0.894	-0.516	2.485
H8	0.000	1.032	-2.485
H9	0.894	-0.516	-2.485
H10	-0.894	-0.516	-2.485

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2053	1.4894	2.6947	2.1471	2.1471	2.1471	3.2560	3.2560	3.2560
C2	1.2053		2.6947	1.4894	3.2560	3.2560	3.2560	2.1471	2.1471	2.1471
C3	1.4894	2.6947		4.1841	1.1045	1.1045	1.1045	4.6924	4.6924	4.6924
C4	2.6947	1.4894	4.1841		4.6924	4.6924	4.6924	1.1045	1.1045	1.1045
H5	2.1471	3.2560	1.1045	4.6924		1.7877	1.7877	4.9709	5.2826	5.2826
H6	2.1471	3.2560	1.1045	4.6924	1.7877		1.7877	5.2826	5.2826	4.9709
H7	2.1471	3.2560	1.1045	4.6924	1.7877	1.7877		5.2826	4.9709	5.2826
H8	3.2560	2.1471	4.6924	1.1045	4.9709	5.2826	5.2826		1.7877	1.7877
H9	3.2560	2.1471	4.6924	1.1045	5.2826	5.2826	4.9709	1.7877		1.7877
H10	3.2560	2.1471	4.6924	1.1045	5.2826	4.9709	5.2826	1.7877	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.865
C1	C3	H6	110.865	C1	C3	H7	110.865
C2	C1	C3	180.000	C2	C4	H8	110.865
C2	C4	H9	110.865	C2	C4	H10	110.865
H5	C3	H6	108.042	H5	C3	H7	108.042
H6	C3	H7	108.043	H8	C4	H9	108.042
H8	C4	H10	108.042	H9	C4	H10	108.043

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

using model chemistry: B3LYP/STO-3G

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	-0.061
2	C	-0.061
3	C	-0.227
4	C	-0.227
5	H	0.096
6	H	0.096
7	H	0.096
8	H	0.096
9	H	0.096
10	H	0.096

<r²>	113.885
(<r²>)^1/2	10.672

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

using model chemistry: B3LYP/STO-3G

States and conformations

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