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	hartrees
Energy at 0K	-155.453668
Energy at 298.15K	-155.458564
HF Energy	-154.897926
Nuclear repulsion energy	102.696601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3317	48.22
2	A'	3194	2997	26.24
3	A'	3113	2921	21.47
4	A'	3105	2913	16.24
5	A'	2292	2151	0.53
6	A'	1566	1469	4.17
7	A'	1546	1451	2.34
8	A'	1475	1384	2.21
9	A'	1405	1318	8.74
10	A'	1130	1060	3.87
11	A'	1067	1001	0.61
12	A'	874	820	0.10
13	A'	590	553	53.54
14	A'	506	475	0.94
15	A'	192	181	0.35
16	A"	3201	3004	24.15
17	A"	3143	2949	8.19
18	A"	1557	1460	5.94
19	A"	1330	1248	0.04
20	A"	1146	1075	0.62
21	A"	812	762	0.86
22	A"	573	538	54.86
23	A"	350	328	0.81
24	A"	223	209	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.878	0.000
C2	0.000	-0.846	0.000
C3	0.743	0.421	0.000
C4	-0.181	1.644	0.000
H5	-1.174	-2.792	0.000
H6	1.398	0.449	0.878
H7	1.398	0.449	-0.878
H8	0.407	2.566	0.000
H9	-0.823	1.642	-0.885
H10	-0.823	1.642	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2061	2.6751	3.5493	1.0658	3.2057	3.2057	4.5617	3.6347	3.6347
C2	1.2061		1.4690	2.4966	2.2720	2.0981	2.0981	3.4361	2.7661	2.7661
C3	2.6751	1.4690		1.5325	3.7409	1.0956	1.0956	2.1706	2.1734	2.1734
C4	3.5493	2.4966	1.5325		4.5449	2.1661	2.1661	1.0937	1.0928	1.0928
H5	1.0658	2.2720	3.7409	4.5449		4.2290	4.2290	5.5855	4.5346	4.5346
H6	3.2057	2.0981	1.0956	2.1661	4.2290		1.7553	2.4965	3.0759	2.5209
H7	3.2057	2.0981	1.0956	2.1661	4.2290	1.7553		2.4965	2.5209	3.0759
H8	4.5617	3.4361	2.1706	1.0937	5.5855	2.4965	2.4965		1.7743	1.7743
H9	3.6347	2.7661	2.1734	1.0928	4.5346	3.0759	2.5209	1.7743		1.7695
H10	3.6347	2.7661	2.1734	1.0928	4.5346	2.5209	3.0759	1.7743	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.153	C2	C1	H5	179.774
C2	C3	C4	112.548	C2	C3	H6	108.916
C2	C3	H7	108.916	C3	C4	H8	110.367
C3	C4	H9	110.651	C3	C4	H10	110.651
C4	C3	H6	109.903	C4	C3	H7	109.903
H6	C3	H7	106.463	H8	C4	H9	108.484
H8	C4	H10	108.484	H9	C4	H10	108.126

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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