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	hartrees
Energy at 0K	-155.761529
Energy at 298.15K	-155.765702
Nuclear repulsion energy	99.155475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2956	2939	0.00
2	A₁'	2308	2295	0.00
3	A₁'	1343	1335	0.00
4	A₁'	728	723	0.00
5	A₁"	21	21	0.00
6	A₂"	2957	2940	75.85
7	A₂"	1344	1336	6.82
8	A₂"	1176	1169	1.41
9	E'	3029	3012	18.16
9	E'	3029	3012	18.16
10	E'	1397	1389	13.37
10	E'	1397	1389	13.37
11	E'	1011	1005	4.22
11	E'	1011	1005	4.22
12	E'	198	197	10.26
12	E'	198	197	10.26
13	E"	3030	3012	0.00
13	E"	3030	3012	0.00
14	E"	1397	1389	0.00
14	E"	1397	1389	0.00
15	E"	983	978	0.00
15	E"	983	978	0.00
16	E"	354	352	0.00
16	E"	354	352	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	2.072
C4	0.000	0.000	-2.072
H5	0.000	1.033	2.478
H6	-0.895	-0.517	2.478
H7	0.895	-0.517	2.478
H8	0.000	1.033	-2.478
H9	0.895	-0.517	-2.478
H10	-0.895	-0.517	-2.478

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2253	1.4597	2.6849	2.1327	2.1327	2.1327	3.2591	3.2591	3.2591
C2	1.2253		2.6849	1.4597	3.2591	3.2591	3.2591	2.1327	2.1327	2.1327
C3	1.4597	2.6849		4.1446	1.1101	1.1101	1.1101	4.6665	4.6665	4.6665
C4	2.6849	1.4597	4.1446		4.6665	4.6665	4.6665	1.1101	1.1101	1.1101
H5	2.1327	3.2591	1.1101	4.6665		1.7895	1.7895	4.9569	5.2700	5.2700
H6	2.1327	3.2591	1.1101	4.6665	1.7895		1.7895	5.2700	5.2700	4.9569
H7	2.1327	3.2591	1.1101	4.6665	1.7895	1.7895		5.2700	4.9569	5.2700
H8	3.2591	2.1327	4.6665	1.1101	4.9569	5.2700	5.2700		1.7895	1.7895
H9	3.2591	2.1327	4.6665	1.1101	5.2700	5.2700	4.9569	1.7895		1.7895
H10	3.2591	2.1327	4.6665	1.1101	5.2700	4.9569	5.2700	1.7895	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.461
C1	C3	H6	111.461	C1	C3	H7	111.461
C2	C1	C3	180.000	C2	C4	H8	111.461
C2	C4	H9	111.461	C2	C4	H10	111.461
H5	C3	H6	107.411	H5	C3	H7	107.411
H6	C3	H7	107.411	H8	C4	H9	107.411
H8	C4	H10	107.411	H9	C4	H10	107.411

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

using model chemistry: PBEPBE/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	-0.188
2	C	-0.188
3	C	-0.007
4	C	-0.007
5	H	0.065
6	H	0.065
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065

<r²>	113.809
(<r²>)^1/2	10.668

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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