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	hartrees
Energy at 0K	-155.544810
Energy at 298.15K	-155.549615
HF Energy	-154.912171
Nuclear repulsion energy	102.369337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3500	3500
2	A'	3177	3177
3	A'	3091	3091
4	A'	3089	3089
5	A'	2176	2176
6	A'	1542	1542
7	A'	1521	1521
8	A'	1453	1453
9	A'	1382	1382
10	A'	1113	1113
11	A'	1044	1044
12	A'	854	854
13	A'	567	567
14	A'	488	488
15	A'	183	183
16	A"	3185	3185
17	A"	3132	3132
18	A"	1534	1534
19	A"	1308	1308
20	A"	1127	1127
21	A"	796	796
22	A"	554	554
23	A"	333	333
24	A"	212	212

Atom	x (Å)	y (Å)	z (Å)
C1	-0.638	-1.886	0.000
C2	0.000	-0.846	0.000
C3	0.748	0.423	0.000
C4	-0.176	1.649	0.000
H5	-1.188	-2.799	0.000
H6	1.399	0.448	0.877
H7	1.399	0.448	-0.877
H8	0.415	2.567	0.000
H9	-0.815	1.648	-0.884
H10	-0.815	1.648	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2206	2.6934	3.5656	1.0649	3.2202	3.2202	4.5760	3.6477	3.6477
C2	1.2206		1.4729	2.5011	2.2855	2.0980	2.0980	3.4378	2.7686	2.7686
C3	2.6934	1.4729		1.5348	3.7582	1.0932	1.0932	2.1693	2.1733	2.1733
C4	3.5656	2.5011	1.5348		4.5612	2.1666	2.1666	1.0914	1.0905	1.0905
H5	1.0649	2.2855	3.7582	4.5612		4.2427	4.2427	5.5995	4.5490	4.5490
H6	3.2202	2.0980	1.0932	2.1666	4.2427		1.7548	2.4959	3.0734	2.5188
H7	3.2202	2.0980	1.0932	2.1666	4.2427	1.7548		2.4959	2.5188	3.0734
H8	4.5760	3.4378	2.1693	1.0914	5.5995	2.4959	2.4959		1.7712	1.7712
H9	3.6477	2.7686	2.1733	1.0905	4.5490	3.0734	2.5188	1.7712		1.7673
H10	3.6477	2.7686	2.1733	1.0905	4.5490	2.5188	3.0734	1.7712	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.992	C2	C1	H5	179.550
C2	C3	C4	112.502	C2	C3	H6	108.785
C2	C3	H7	108.785	C3	C4	H8	110.240
C3	C4	H9	110.610	C3	C4	H10	110.610
C4	C3	H6	109.922	C4	C3	H7	109.922
H6	C3	H7	106.749	H8	C4	H9	108.531
H8	C4	H10	108.531	H9	C4	H10	108.249

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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: QCISD(T)=FULL/6-31+G**

States and conformations

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