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	hartrees
Energy at 0K	-25.839138
Energy at 298.15K	-25.844012
HF Energy	-25.355606
Nuclear repulsion energy	54.948669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3315	48.64
2	A'	3191	3030	36.42
3	A'	3106	2949	25.23
4	A'	3093	2936	32.72
5	A'	2113	2006	0.78
6	A'	1527	1450	4.75
7	A'	1512	1436	2.36
8	A'	1444	1371	2.00
9	A'	1368	1299	10.93
10	A'	1111	1055	4.62
11	A'	1042	989	1.07
12	A'	857	814	0.07
13	A'	643	611	79.69
14	A'	497	471	1.39
15	A'	176	167	0.67
16	A"	3203	3041	40.07
17	A"	3168	3008	5.72
18	A"	1524	1447	6.76
19	A"	1311	1245	0.04
20	A"	1121	1065	1.24
21	A"	796	756	1.14
22	A"	642	610	81.09
23	A"	321	305	2.15
24	A"	222	211	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.708	-1.891	0.000
C2	0.000	-0.849	0.000
C3	0.782	0.418	0.000
C4	-0.147	1.659	0.000
H5	-1.302	-2.786	0.000
H6	1.436	0.433	0.890
H7	1.436	0.433	-0.890
H8	0.454	2.586	0.000
H9	-0.794	1.656	-0.894
H10	-0.794	1.656	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2602	2.7488	3.5938	1.0736	3.2848	3.2848	4.6252	3.6584	3.6584
C2	1.2602		1.4893	2.5118	2.3338	2.1204	2.1204	3.4644	2.7749	2.7749
C3	2.7488	1.4893		1.5499	3.8224	1.1041	1.1041	2.1922	2.1940	2.1940
C4	3.5938	2.5118	1.5499		4.5921	2.1910	2.1910	1.1047	1.1031	1.1031
H5	1.0736	2.3338	3.8224	4.5921		4.3181	4.3181	5.6513	4.5588	4.5588
H6	3.2848	2.1204	1.1041	2.1910	4.3181		1.7796	2.5282	3.1060	2.5430
H7	3.2848	2.1204	1.1041	2.1910	4.3181	1.7796		2.5282	2.5430	3.1060
H8	4.6252	3.4644	2.1922	1.1047	5.6513	2.5282	2.5282		1.7945	1.7945
H9	3.6584	2.7749	2.1940	1.1031	4.5588	3.1060	2.5430	1.7945		1.7871
H10	3.6584	2.7749	2.1940	1.1031	4.5588	2.5430	3.1060	1.7945	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.491	C2	C1	H5	179.331
C2	C3	C4	111.458	C2	C3	H6	108.791
C2	C3	H7	108.791	C3	C4	H8	110.210
C3	C4	H9	110.447	C3	C4	H10	110.447
C4	C3	H6	110.151	C4	C3	H7	110.151
H6	C3	H7	107.393	H8	C4	H9	108.739
H8	C4	H10	108.739	H9	C4	H10	108.203

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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