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	hartrees
Energy at 0K	-154.406972
Energy at 298.15K	-154.411872
HF Energy	-154.041388
Nuclear repulsion energy	101.760630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3329	40.96
2	A'	3167	3023	23.83
3	A'	3093	2952	17.96
4	A'	3087	2946	12.79
5	A'	2134	2037	0.05
6	A'	1605	1532	3.67
7	A'	1578	1507	3.06
8	A'	1494	1426	2.43
9	A'	1405	1341	5.45
10	A'	1141	1089	6.03
11	A'	1002	956	1.05
12	A'	827	790	0.49
13	A'	617	589	53.29
14	A'	502	479	1.85
15	A'	179	171	1.12
16	A"	3180	3035	22.16
17	A"	3123	2981	6.67
18	A"	1599	1526	5.39
19	A"	1361	1299	0.20
20	A"	1173	1120	0.60
21	A"	824	786	1.85
22	A"	613	585	53.15
23	A"	339	323	2.68
24	A"	212	202	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.638	-1.896	0.000
C2	0.000	-0.852	0.000
C3	0.760	0.422	0.000
C4	-0.185	1.660	0.000
H5	-1.194	-2.803	0.000
H6	1.408	0.458	0.884
H7	1.408	0.458	-0.884
H8	0.403	2.584	0.000
H9	-0.822	1.647	-0.889
H10	-0.822	1.647	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2236	2.7068	3.5846	1.0641	3.2420	3.2420	4.5990	3.6571	3.6571
C2	1.2236		1.4833	2.5185	2.2877	2.1170	2.1170	3.4590	2.7763	2.7763
C3	2.7068	1.4833		1.5572	3.7709	1.0974	1.0974	2.1906	2.1890	2.1890
C4	3.5846	2.5185	1.5572		4.5754	2.1831	2.1831	1.0954	1.0936	1.0936
H5	1.0641	2.2877	3.7709	4.5754		4.2652	4.2652	5.6185	4.5526	4.5526
H6	3.2420	2.1170	1.0974	2.1831	4.2652		1.7689	2.5119	3.0875	2.5275
H7	3.2420	2.1170	1.0974	2.1831	4.2652	1.7689		2.5119	2.5275	3.0875
H8	4.5990	3.4590	2.1906	1.0954	5.6185	2.5119	2.5119		1.7806	1.7806
H9	3.6571	2.7763	2.1890	1.0936	4.5526	3.0875	2.5275	1.7806		1.7777
H10	3.6571	2.7763	2.1890	1.0936	4.5526	2.5275	3.0875	1.7806	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.403	C2	C1	H5	179.854
C2	C3	C4	111.828	C2	C3	H6	109.325
C2	C3	H7	109.325	C3	C4	H8	110.126
C3	C4	H9	110.109	C3	C4	H10	110.109
C4	C3	H6	109.429	C4	C3	H7	109.429
H6	C3	H7	107.401	H8	C4	H9	108.864
H8	C4	H10	108.864	H9	C4	H10	108.730

All results from a given calculation for CHCCH₂CH₃ (1-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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All results from a given calculation for CHCCH2CH3 (1-Butyne)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)