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	hartrees
Energy at 0K	-155.951026
Energy at 298.15K	-155.955180
Nuclear repulsion energy	99.826641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3053	2925	0.00
2	A₁'	2387	2287	0.00
3	A₁'	1394	1336	0.00
4	A₁'	741	710	0.00
5	A₁"	26	25	0.00
6	A₂"	3053	2926	66.36
7	A₂"	1396	1338	2.40
8	A₂"	1196	1146	0.22
9	E'	3131	3000	17.07
9	E'	3131	3000	17.06
10	E'	1457	1396	16.13
10	E'	1457	1396	16.14
11	E'	1047	1003	0.88
11	E'	1047	1003	0.88
12	E'	198	189	13.07
12	E'	198	189	13.07
13	E"	3132	3001	0.00
13	E"	3132	3001	0.00
14	E"	1456	1395	0.00
14	E"	1456	1395	0.00
15	E"	1016	973	0.00
15	E"	1016	973	0.00
16	E"	318	305	0.00
16	E"	318	305	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
C3	0.000	0.000	2.064
C4	0.000	0.000	-2.064
H5	0.000	1.025	2.457
H6	-0.888	-0.512	2.457
H7	0.888	-0.512	2.457
H8	0.000	1.025	-2.457
H9	0.888	-0.512	-2.457
H10	-0.888	-0.512	-2.457

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2125	1.4575	2.6700	2.1153	2.1153	2.1153	3.2299	3.2299	3.2299
C2	1.2125		2.6700	1.4575	3.2299	3.2299	3.2299	2.1153	2.1153	2.1153
C3	1.4575	2.6700		4.1275	1.0977	1.0977	1.0977	4.6352	4.6352	4.6352
C4	2.6700	1.4575	4.1275		4.6352	4.6352	4.6352	1.0977	1.0977	1.0977
H5	2.1153	3.2299	1.0977	4.6352		1.7753	1.7753	4.9134	5.2242	5.2242
H6	2.1153	3.2299	1.0977	4.6352	1.7753		1.7753	5.2242	5.2242	4.9134
H7	2.1153	3.2299	1.0977	4.6352	1.7753	1.7753		5.2242	4.9134	5.2242
H8	3.2299	2.1153	4.6352	1.0977	4.9134	5.2242	5.2242		1.7753	1.7753
H9	3.2299	2.1153	4.6352	1.0977	5.2242	5.2242	4.9134	1.7753		1.7753
H10	3.2299	2.1153	4.6352	1.0977	5.2242	4.9134	5.2242	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.976
C1	C3	H6	110.976	C1	C3	H7	110.976
C2	C1	C3	180.000	C2	C4	H8	110.976
C2	C4	H9	110.976	C2	C4	H10	110.976
H5	C3	H6	107.926	H5	C3	H7	107.926
H6	C3	H7	107.926	H8	C4	H9	107.926
H8	C4	H10	107.926	H9	C4	H10	107.926

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.314
2	C	-0.314
3	C	0.194
4	C	0.194
5	H	0.040
6	H	0.040
7	H	0.040
8	H	0.040
9	H	0.040
10	H	0.040

<r²>	112.710
(<r²>)^1/2	10.617

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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