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	hartrees
Energy at 0K	-155.966380
Energy at 298.15K	-155.970737
Nuclear repulsion energy	100.284120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3053	2914	0.00
2	A₁'	2391	2282	0.00
3	A₁'	1432	1366	0.00
4	A₁'	739	706	0.00
5	A₁"	26	25	0.00
6	A₂"	3053	2914	68.23
7	A₂"	1431	1366	1.34
8	A₂"	1195	1141	0.00
9	E'	3119	2977	30.11
9	E'	3119	2977	30.11
10	E'	1501	1432	16.53
10	E'	1501	1432	16.53
11	E'	1074	1025	3.24
11	E'	1074	1025	3.24
12	E'	205	195	12.63
12	E'	205	195	12.63
13	E"	3120	2977	0.00
13	E"	3120	2977	0.00
14	E"	1501	1433	0.00
14	E"	1501	1433	0.00
15	E"	1051	1003	0.00
15	E"	1051	1003	0.00
16	E"	400	381	0.00
16	E"	400	381	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	2.054
C4	0.000	0.000	-2.054
H5	0.000	1.018	2.450
H6	-0.882	-0.509	2.450
H7	0.882	-0.509	2.450
H8	0.000	1.018	-2.450
H9	0.882	-0.509	-2.450
H10	-0.882	-0.509	-2.450

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2023	1.4532	2.6556	2.1111	2.1111	2.1111	3.2170	3.2170	3.2170
C2	1.2023		2.6556	1.4532	3.2170	3.2170	3.2170	2.1111	2.1111	2.1111
C3	1.4532	2.6556		4.1088	1.0927	1.0927	1.0927	4.6184	4.6184	4.6184
C4	2.6556	1.4532	4.1088		4.6184	4.6184	4.6184	1.0927	1.0927	1.0927
H5	2.1111	3.2170	1.0927	4.6184		1.7641	1.7641	4.9007	5.2085	5.2085
H6	2.1111	3.2170	1.0927	4.6184	1.7641		1.7641	5.2085	5.2085	4.9007
H7	2.1111	3.2170	1.0927	4.6184	1.7641	1.7641		5.2085	4.9007	5.2085
H8	3.2170	2.1111	4.6184	1.0927	4.9007	5.2085	5.2085		1.7641	1.7641
H9	3.2170	2.1111	4.6184	1.0927	5.2085	5.2085	4.9007	1.7641		1.7641
H10	3.2170	2.1111	4.6184	1.0927	5.2085	4.9007	5.2085	1.7641	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.245
C1	C3	H6	111.245	C1	C3	H7	111.245
C2	C1	C3	180.000	C2	C4	H8	111.245
C2	C4	H9	111.245	C2	C4	H10	111.245
H5	C3	H6	107.641	H5	C3	H7	107.641
H6	C3	H7	107.641	H8	C4	H9	107.641
H8	C4	H10	107.641	H9	C4	H10	107.641

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

using model chemistry: mPW1PW91/6-311G*

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	0.016
2	C	0.016
3	C	-0.772
4	C	-0.772
5	H	0.252
6	H	0.252
7	H	0.252
8	H	0.252
9	H	0.252
10	H	0.252

<r²>	111.767
(<r²>)^1/2	10.572

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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