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	hartrees
Energy at 0K	-154.867095
Energy at 298.15K	-154.871740
Nuclear repulsion energy	99.922645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3208	2889	0.00
2	A₁'	2530	2278	0.00
3	A₁'	1582	1425	0.00
4	A₁'	754	679	0.00
5	A₁"	21	19	0.00
6	A₂"	3207	2888	102.60
7	A₂"	1578	1421	0.07
8	A₂"	1233	1110	11.48
9	E'	3291	2963	62.05
9	E'	3291	2963	62.05
10	E'	1640	1476	23.08
10	E'	1640	1476	23.08
11	E'	1189	1070	1.21
11	E'	1189	1070	1.21
12	E'	226	204	17.84
12	E'	226	204	17.84
13	E"	3291	2963	0.00
13	E"	3291	2963	0.00
14	E"	1639	1476	0.00
14	E"	1639	1476	0.00
15	E"	1180	1063	0.00
15	E"	1180	1063	0.00
16	E"	486	438	0.00
16	E"	486	438	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	0.000	-0.600
C3	0.000	0.000	2.073
C4	0.000	0.000	-2.073
H5	0.000	1.013	2.458
H6	-0.877	-0.506	2.458
H7	0.877	-0.506	2.458
H8	0.000	1.013	-2.458
H9	0.877	-0.506	-2.458
H10	-0.877	-0.506	-2.458

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2009	1.4730	2.6739	2.1154	2.1154	2.1154	3.2214	3.2214	3.2214
C2	1.2009		2.6739	1.4730	3.2214	3.2214	3.2214	2.1154	2.1154	2.1154
C3	1.4730	2.6739		4.1469	1.0833	1.0833	1.0833	4.6428	4.6428	4.6428
C4	2.6739	1.4730	4.1469		4.6428	4.6428	4.6428	1.0833	1.0833	1.0833
H5	2.1154	3.2214	1.0833	4.6428		1.7544	1.7544	4.9151	5.2188	5.2188
H6	2.1154	3.2214	1.0833	4.6428	1.7544		1.7544	5.2188	5.2188	4.9151
H7	2.1154	3.2214	1.0833	4.6428	1.7544	1.7544		5.2188	4.9151	5.2188
H8	3.2214	2.1154	4.6428	1.0833	4.9151	5.2188	5.2188		1.7544	1.7544
H9	3.2214	2.1154	4.6428	1.0833	5.2188	5.2188	4.9151	1.7544		1.7544
H10	3.2214	2.1154	4.6428	1.0833	5.2188	4.9151	5.2188	1.7544	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.767
C1	C3	H6	110.767	C1	C3	H7	110.767
C2	C1	C3	180.000	C2	C4	H8	110.767
C2	C4	H9	110.767	C2	C4	H10	110.767
H5	C3	H6	108.145	H5	C3	H7	108.145
H6	C3	H7	108.145	H8	C4	H9	108.145
H8	C4	H10	108.145	H9	C4	H10	108.145

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

using model chemistry: HF/SDD

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	-0.009
2	C	-0.009
3	C	-0.623
4	C	-0.623
5	H	0.211
6	H	0.211
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.211

<r²>	113.110
(<r²>)^1/2	10.635

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

using model chemistry: HF/SDD

States and conformations

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