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	hartrees
Energy at 0K	-154.413566
Energy at 298.15K	-154.418474
HF Energy	-154.041439
Nuclear repulsion energy	101.777324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3330	40.99
2	A'	3167	3024	23.71
3	A'	3094	2954	17.91
4	A'	3087	2948	12.72
5	A'	2135	2038	0.05
6	A'	1605	1533	3.69
7	A'	1578	1507	3.08
8	A'	1494	1426	2.47
9	A'	1405	1342	5.43
10	A'	1141	1089	6.03
11	A'	1002	957	1.04
12	A'	828	790	0.48
13	A'	619	591	53.16
14	A'	503	480	1.94
15	A'	180	172	1.13
16	A"	3180	3037	22.02
17	A"	3123	2982	6.64
18	A"	1599	1527	5.42
19	A"	1361	1299	0.20
20	A"	1174	1120	0.59
21	A"	824	787	1.87
22	A"	615	587	52.99
23	A"	341	325	2.79
24	A"	213	203	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	-1.896	0.000
C2	0.000	-0.851	0.000
C3	0.759	0.423	0.000
C4	-0.186	1.660	0.000
H5	-1.193	-2.803	0.000
H6	1.408	0.459	0.884
H7	1.408	0.459	-0.884
H8	0.402	2.584	0.000
H9	-0.823	1.646	-0.889
H10	-0.823	1.646	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2234	2.7063	3.5842	1.0641	3.2414	3.2414	4.5985	3.6569	3.6569
C2	1.2234		1.4829	2.5179	2.2875	2.1167	2.1167	3.4584	2.7757	2.7757
C3	2.7063	1.4829		1.5569	3.7704	1.0973	1.0973	2.1903	2.1887	2.1887
C4	3.5842	2.5179	1.5569		4.5751	2.1827	2.1827	1.0952	1.0935	1.0935
H5	1.0641	2.2875	3.7704	4.5751		4.2645	4.2645	5.6179	4.5524	4.5524
H6	3.2414	2.1167	1.0973	2.1827	4.2645		1.7686	2.5115	3.0870	2.5271
H7	3.2414	2.1167	1.0973	2.1827	4.2645	1.7686		2.5115	2.5271	3.0870
H8	4.5985	3.4584	2.1903	1.0952	5.6179	2.5115	2.5115		1.7803	1.7803
H9	3.6569	2.7757	2.1887	1.0935	4.5524	3.0870	2.5271	1.7803		1.7774
H10	3.6569	2.7757	2.1887	1.0935	4.5524	2.5271	3.0870	1.7803	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.445	C2	C1	H5	179.831
C2	C3	C4	111.826	C2	C3	H6	109.331
C2	C3	H7	109.331	C3	C4	H8	110.134
C3	C4	H9	110.111	C3	C4	H10	110.111
C4	C3	H6	109.426	C4	C3	H7	109.426
H6	C3	H7	107.396	H8	C4	H9	108.860
H8	C4	H10	108.860	H9	C4	H10	108.727

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

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

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