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	hartrees
Energy at 0K	-155.706765
Energy at 298.15K	-155.711876
HF Energy	-154.956460
Nuclear repulsion energy	103.270429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3323	54.73
2	A'	3144	2981	27.18
3	A'	3085	2925	22.43
4	A'	3083	2923	14.70
5	A'	2237	2121	2.38
6	A'	1538	1458	3.32
7	A'	1514	1435	2.83
8	A'	1441	1366	1.77
9	A'	1385	1313	7.93
10	A'	1116	1058	2.82
11	A'	1054	999	0.45
12	A'	864	819	0.06
13	A'	686	650	41.79
14	A'	526	499	7.32
15	A'	204	194	1.30
16	A"	3150	2986	24.73
17	A"	3103	2942	4.08
18	A"	1531	1451	5.92
19	A"	1320	1251	0.01
20	A"	1133	1074	0.84
21	A"	800	759	0.66
22	A"	685	649	43.17
23	A"	372	353	6.66
24	A"	238	225	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.867	0.000
C2	0.000	-0.841	0.000
C3	0.740	0.418	0.000
C4	-0.179	1.635	0.000
H5	-1.171	-2.770	0.000
H6	1.389	0.443	0.873
H7	1.389	0.443	-0.873
H8	0.405	2.551	0.000
H9	-0.817	1.632	-0.879
H10	-0.817	1.632	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2009	2.6621	3.5307	1.0558	3.1861	3.1861	4.5367	3.6136	3.6136
C2	1.2009		1.4612	2.4831	2.2568	2.0833	2.0833	3.4166	2.7494	2.7494
C3	2.6621	1.4612		1.5254	3.7179	1.0875	1.0875	2.1591	2.1613	2.1613
C4	3.5307	2.4831	1.5254		4.5160	2.1546	2.1546	1.0862	1.0856	1.0856
H5	1.0558	2.2568	3.7179	4.5160		4.2002	4.2002	5.5501	4.5037	4.5037
H6	3.1861	2.0833	1.0875	2.1546	4.2002		1.7454	2.4850	3.0574	2.5061
H7	3.1861	2.0833	1.0875	2.1546	4.2002	1.7454		2.4850	2.5061	3.0574
H8	4.5367	3.4166	2.1591	1.0862	5.5501	2.4850	2.4850		1.7629	1.7629
H9	3.6136	2.7494	2.1613	1.0856	4.5037	3.0574	2.5061	1.7629		1.7573
H10	3.6136	2.7494	2.1613	1.0856	4.5037	2.5061	3.0574	1.7629	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.131	C2	C1	H5	179.881
C2	C3	C4	112.471	C2	C3	H6	108.763
C2	C3	H7	108.763	C3	C4	H8	110.402
C3	C4	H9	110.615	C3	C4	H10	110.615
C4	C3	H6	109.966	C4	C3	H7	109.966
H6	C3	H7	106.734	H8	C4	H9	108.533
H8	C4	H10	108.533	H9	C4	H10	108.067

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

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

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