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	hartrees
Energy at 0K	-154.458534
Energy at 298.15K	-154.463396
HF Energy	-154.040726
Nuclear repulsion energy	101.466344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3436	3363
2	A'	3106	3041
3	A'	3037	2973
4	A'	3029	2965
5	A'	2131	2086
6	A'	1580	1547
7	A'	1554	1521
8	A'	1473	1442
9	A'	1385	1356
10	A'	1123	1100
11	A'	984	963
12	A'	813	796
13	A'	602	589
14	A'	499	488
15	A'	180	176
16	A"	3119	3052
17	A"	3062	2997
18	A"	1575	1542
19	A"	1341	1313
20	A"	1156	1131
21	A"	809	792
22	A"	600	588
23	A"	338	331
24	A"	211	207

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.906	0.000
C2	0.000	-0.854	0.000
C3	0.758	0.427	0.000
C4	-0.194	1.666	0.000
H5	-1.180	-2.818	0.000
H6	1.409	0.464	0.888
H7	1.409	0.464	-0.888
H8	0.394	2.594	0.000
H9	-0.833	1.650	-0.892
H10	-0.833	1.650	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2234	2.7123	3.5975	1.0682	3.2467	3.2467	4.6143	3.6719	3.6719
C2	1.2234		1.4889	2.5274	2.2916	2.1239	2.1239	3.4711	2.7859	2.7859
C3	2.7123	1.4889		1.5627	3.7805	1.1016	1.1016	2.1978	2.1968	2.1968
C4	3.5975	2.5274	1.5627		4.5913	2.1921	2.1921	1.0995	1.0979	1.0979
H5	1.0682	2.2916	3.7805	4.5913		4.2738	4.2738	5.6373	4.5698	4.5698
H6	3.2467	2.1239	1.1016	2.1921	4.2738		1.7764	2.5219	3.0996	2.5370
H7	3.2467	2.1239	1.1016	2.1921	4.2738	1.7764		2.5219	2.5370	3.0996
H8	4.6143	3.4711	2.1978	1.0995	5.6373	2.5219	2.5219		1.7877	1.7877
H9	3.6719	2.7859	2.1968	1.0979	4.5698	3.0996	2.5370	1.7877		1.7849
H10	3.6719	2.7859	2.1968	1.0979	4.5698	2.5370	3.0996	1.7877	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.897	C2	C1	H5	179.422
C2	C3	C4	111.810	C2	C3	H6	109.229
C2	C3	H7	109.229	C3	C4	H8	110.077
C3	C4	H9	110.089	C3	C4	H10	110.089
C4	C3	H6	109.504	C4	C3	H7	109.504
H6	C3	H7	107.462	H8	C4	H9	108.893
H8	C4	H10	108.893	H9	C4	H10	108.764

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

using model chemistry: MP4=FULL/3-21G

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=FULL/3-21G

States and conformations

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