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	hartrees
Energy at 0K	-155.884236
Energy at 298.15K	-155.888601
Nuclear repulsion energy	99.712029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3041	2913	0.00
2	A₁'	2390	2288	0.00
3	A₁'	1468	1406	0.00
4	A₁'	740	709	0.00
5	A₁"	19	18	0.00
6	A₂"	3041	2913	72.86
7	A₂"	1463	1401	0.12
8	A₂"	1205	1154	0.78
9	E'	3116	2984	33.38
9	E'	3116	2984	33.39
10	E'	1525	1461	18.40
10	E'	1525	1461	18.40
11	E'	1103	1057	7.73
11	E'	1103	1057	7.73
12	E'	207	198	11.93
12	E'	207	198	11.93
13	E"	3117	2985	0.00
13	E"	3117	2985	0.00
14	E"	1525	1461	0.00
14	E"	1525	1461	0.00
15	E"	1078	1033	0.00
15	E"	1078	1033	0.00
16	E"	398	381	0.00
16	E"	398	381	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	2.066
C4	0.000	0.000	-2.066
H5	0.000	1.021	2.467
H6	-0.884	-0.510	2.467
H7	0.884	-0.510	2.467
H8	0.000	1.021	-2.467
H9	0.884	-0.510	-2.467
H10	-0.884	-0.510	-2.467

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2151	1.4586	2.6737	2.1215	2.1215	2.1215	3.2399	3.2399	3.2399
C2	1.2151		2.6737	1.4586	3.2399	3.2399	3.2399	2.1215	2.1215	2.1215
C3	1.4586	2.6737		4.1322	1.0968	1.0968	1.0968	4.6469	4.6469	4.6469
C4	2.6737	1.4586	4.1322		4.6469	4.6469	4.6469	1.0968	1.0968	1.0968
H5	2.1215	3.2399	1.0968	4.6469		1.7681	1.7681	4.9346	5.2418	5.2418
H6	2.1215	3.2399	1.0968	4.6469	1.7681		1.7681	5.2418	5.2418	4.9346
H7	2.1215	3.2399	1.0968	4.6469	1.7681	1.7681		5.2418	4.9346	5.2418
H8	3.2399	2.1215	4.6469	1.0968	4.9346	5.2418	5.2418		1.7681	1.7681
H9	3.2399	2.1215	4.6469	1.0968	5.2418	5.2418	4.9346	1.7681		1.7681
H10	3.2399	2.1215	4.6469	1.0968	5.2418	4.9346	5.2418	1.7681	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.455
C1	C3	H6	111.455	C1	C3	H7	111.455
C2	C1	C3	180.000	C2	C4	H8	111.455
C2	C4	H9	111.455	C2	C4	H10	111.455
H5	C3	H6	107.417	H5	C3	H7	107.417
H6	C3	H7	107.417	H8	C4	H9	107.417
H8	C4	H10	107.417	H9	C4	H10	107.417

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

using model chemistry: B3PW91/6-31G

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	-0.072
2	C	-0.072
3	C	-0.505
4	C	-0.505
5	H	0.192
6	H	0.192
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

<r²>	112.775
(<r²>)^1/2	10.620

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

using model chemistry: B3PW91/6-31G

States and conformations

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