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	hartrees
Energy at 0K	-155.687741
Energy at 298.15K	-155.692648
HF Energy	-154.955577
Nuclear repulsion energy	102.558867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3452	3359
2	A'	3122	3039
3	A'	3041	2959
4	A'	3040	2958
5	A'	2114	2057
6	A'	1513	1472
7	A'	1487	1447
8	A'	1413	1375
9	A'	1350	1314
10	A'	1093	1063
11	A'	1030	1002
12	A'	846	824
13	A'	621	604
14	A'	498	485
15	A'	187	182
16	A"	3128	3044
17	A"	3079	2996
18	A"	1507	1466
19	A"	1295	1260
20	A"	1112	1082
21	A"	785	764
22	A"	620	603
23	A"	337	328
24	A"	217	211

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	-1.872	0.000
C2	0.000	-0.843	0.000
C3	0.753	0.416	0.000
C4	-0.169	1.643	0.000
H5	-1.212	-2.776	0.000
H6	1.405	0.438	0.879
H7	1.405	0.438	-0.879
H8	0.422	2.561	0.000
H9	-0.809	1.641	-0.884
H10	-0.809	1.641	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2175	2.6846	3.5476	1.0640	3.2156	3.2156	4.5615	3.6256	3.6256
C2	1.2175		1.4672	2.4918	2.2815	2.0952	2.0952	3.4308	2.7580	2.7580
C3	2.6846	1.4672		1.5350	3.7485	1.0943	1.0943	2.1713	2.1734	2.1734
C4	3.5476	2.4918	1.5350		4.5403	2.1682	2.1682	1.0923	1.0916	1.0916
H5	1.0640	2.2815	3.7485	4.5403		4.2376	4.2376	5.5821	4.5223	4.5223
H6	3.2156	2.0952	1.0943	2.1682	4.2376		1.7570	2.4994	3.0752	2.5197
H7	3.2156	2.0952	1.0943	2.1682	4.2376	1.7570		2.4994	2.5197	3.0752
H8	4.5615	3.4308	2.1713	1.0923	5.5821	2.4994	2.4994		1.7733	1.7733
H9	3.6256	2.7580	2.1734	1.0916	4.5223	3.0752	2.5197	1.7733		1.7687
H10	3.6256	2.7580	2.1734	1.0916	4.5223	2.5197	3.0752	1.7733	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.549	C2	C1	H5	179.464
C2	C3	C4	112.168	C2	C3	H6	108.891
C2	C3	H7	108.891	C3	C4	H8	110.330
C3	C4	H9	110.534	C3	C4	H10	110.534
C4	C3	H6	109.966	C4	C3	H7	109.966
H6	C3	H7	106.802	H8	C4	H9	108.582
H8	C4	H10	108.582	H9	C4	H10	108.212

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

using model chemistry: MP4/aug-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: MP4/aug-cc-pVTZ

States and conformations

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