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	hartrees
Energy at 0K	-154.412849
Energy at 298.15K	-154.416639
HF Energy	-154.050204
Nuclear repulsion energy	98.836271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3079	2939	0.00
2	A₁'	2285	2181	0.00
3	A₁'	1502	1434	0.00
4	A₁'	689	657	0.00
5	A₁"	8	7	0.00
6	A₂"	3080	2940	33.05
7	A₂"	1495	1427	0.42
8	A₂"	1123	1071	6.45
9	E'	3143	3000	24.95
9	E'	3143	3000	24.95
10	E'	1591	1519	11.99
10	E'	1591	1519	11.99
11	E'	1130	1079	5.43
11	E'	1130	1079	5.43
12	E'	183	175	10.89
12	E'	183	175	10.89
13	E"	3143	3000	0.00
13	E"	3143	3000	0.00
14	E"	1590	1518	0.00
14	E"	1590	1518	0.00
15	E"	1100	1050	0.00
15	E"	1100	1050	0.00
16	E"	201	192	0.00
16	E"	201	192	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	2.094
C4	0.000	0.000	-2.094
H5	0.000	1.025	2.482
H6	-0.888	-0.513	2.482
H7	0.888	-0.513	2.482
H8	0.000	1.025	-2.482
H9	0.888	-0.513	-2.482
H10	-0.888	-0.513	-2.482

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2233	1.4823	2.7056	2.1330	2.1330	2.1330	3.2592	3.2592	3.2592
C2	1.2233		2.7056	1.4823	3.2592	3.2592	3.2592	2.1330	2.1330	2.1330
C3	1.4823	2.7056		4.1878	1.0962	1.0962	1.0962	4.6895	4.6895	4.6895
C4	2.7056	1.4823	4.1878		4.6895	4.6895	4.6895	1.0962	1.0962	1.0962
H5	2.1330	3.2592	1.0962	4.6895		1.7757	1.7757	4.9642	5.2722	5.2722
H6	2.1330	3.2592	1.0962	4.6895	1.7757		1.7757	5.2722	5.2722	4.9642
H7	2.1330	3.2592	1.0962	4.6895	1.7757	1.7757		5.2722	4.9642	5.2722
H8	3.2592	2.1330	4.6895	1.0962	4.9642	5.2722	5.2722		1.7757	1.7757
H9	3.2592	2.1330	4.6895	1.0962	5.2722	5.2722	4.9642	1.7757		1.7757
H10	3.2592	2.1330	4.6895	1.0962	5.2722	4.9642	5.2722	1.7757	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.741
C1	C3	H6	110.741	C1	C3	H7	110.741
C2	C1	C3	180.000	C2	C4	H8	110.741
C2	C4	H9	110.741	C2	C4	H10	110.741
H5	C3	H6	108.172	H5	C3	H7	108.172
H6	C3	H7	108.172	H8	C4	H9	108.172
H8	C4	H10	108.172	H9	C4	H10	108.172

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.076	-0.069
2	C	-0.076	-0.069
3	C	-0.572	-0.333
4	C	-0.572	-0.333
5	H	0.216	0.133
6	H	0.216	0.134
7	H	0.216	0.134
8	H	0.216	0.133
9	H	0.216	0.134
10	H	0.216	0.134

<r²>	115.123
(<r²>)^1/2	10.730

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

using model chemistry: MP2/3-21G

States and conformations

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