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	hartrees
Energy at 0K	-25.674998
Energy at 298.15K	-25.679698
HF Energy	-25.315438
Nuclear repulsion energy	54.823304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3328	31.67
2	A'	3080	3006	50.69
3	A'	2989	2918	31.04
4	A'	2973	2902	39.18
5	A'	2042	1993	0.37
6	A'	1531	1495	5.18
7	A'	1514	1478	2.57
8	A'	1450	1415	2.51
9	A'	1377	1344	6.96
10	A'	1099	1073	4.49
11	A'	1017	992	2.30
12	A'	823	803	0.75
13	A'	632	617	75.65
14	A'	478	466	2.51
15	A'	172	168	1.06
16	A"	3089	3015	50.94
17	A"	3042	2969	10.76
18	A"	1521	1485	6.72
19	A"	1283	1252	0.01
20	A"	1118	1091	1.38
21	A"	793	774	0.01
22	A"	570	556	82.61
23	A"	310	302	0.08
24	A"	140	137	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.725	-1.882	0.000
C2	0.000	-0.870	0.000
C3	0.786	0.408	0.000
C4	-0.140	1.673	0.000
H5	-1.308	-2.781	0.000
H6	1.440	0.429	0.890
H7	1.440	0.429	-0.890
H8	0.469	2.593	0.000
H9	-0.785	1.677	-0.893
H10	-0.785	1.677	0.893

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2453	2.7437	3.6033	1.0712	3.2893	3.2893	4.6317	3.6699	3.6699
C2	1.2453		1.5000	2.5467	2.3159	2.1334	2.1334	3.4942	2.8105	2.8105
C3	2.7437	1.5000		1.5679	3.8149	1.1044	1.1044	2.2078	2.2084	2.2084
C4	3.6033	2.5467	1.5679		4.6048	2.1991	2.1991	1.1032	1.1021	1.1021
H5	1.0712	2.3159	3.8149	4.6048		4.3180	4.3180	5.6601	4.5764	4.5764
H6	3.2893	2.1334	1.1044	2.1991	4.3180		1.7794	2.5332	3.1126	2.5512
H7	3.2893	2.1334	1.1044	2.1991	4.3180	1.7794		2.5332	2.5512	3.1126
H8	4.6317	3.4942	2.2078	1.1032	5.6601	2.5332	2.5332		1.7920	1.7920
H9	3.6699	2.8105	2.2084	1.1021	4.5764	3.1126	2.5512	1.7920		1.7868
H10	3.6699	2.8105	2.2084	1.1021	4.5764	2.5512	3.1126	1.7920	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.004	C2	C1	H5	177.360
C2	C3	C4	112.201	C2	C3	H6	109.053
C2	C3	H7	109.053	C3	C4	H8	110.282
C3	C4	H9	110.388	C3	C4	H10	110.388
C4	C3	H6	109.537	C4	C3	H7	109.537
H6	C3	H7	107.335	H8	C4	H9	108.704
H8	C4	H10	108.704	H9	C4	H10	108.318

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

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

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