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	hartrees
Energy at 0K	-155.551533
Energy at 298.15K	-155.556242
HF Energy	-154.913490
Nuclear repulsion energy	101.617444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3453	3353
2	A'	3116	3026
3	A'	3035	2947
4	A'	3032	2945
5	A'	2143	2081
6	A'	1485	1442
7	A'	1460	1418
8	A'	1393	1353
9	A'	1331	1292
10	A'	1081	1050
11	A'	1027	998
12	A'	840	816
13	A'	572	556
14	A'	472	458
15	A'	169	164
16	A"	3121	3031
17	A"	3076	2987
18	A"	1479	1436
19	A"	1273	1236
20	A"	1093	1062
21	A"	774	751
22	A"	555	539
23	A"	302	293
24	A"	201	195

Atom	x (Å)	y (Å)	z (Å)
C1	-0.664	-1.887	0.000
C2	0.000	-0.850	0.000
C3	0.762	0.421	0.000
C4	-0.167	1.654	0.000
H5	-1.232	-2.801	0.000
H6	1.419	0.442	0.888
H7	1.419	0.442	-0.888
H8	0.431	2.582	0.000
H9	-0.814	1.652	-0.894
H10	-0.814	1.652	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2311	2.7134	3.5759	1.0761	3.2483	3.2483	4.6015	3.6534	3.6534
C2	1.2311		1.4825	2.5101	2.3072	2.1148	2.1148	3.4596	2.7792	2.7792
C3	2.7134	1.4825		1.5438	3.7895	1.1051	1.1051	2.1864	2.1904	2.1904
C4	3.5759	2.5101	1.5438		4.5808	2.1853	2.1853	1.1040	1.1033	1.1033
H5	1.0761	2.3072	3.7895	4.5808		4.2816	4.2816	5.6344	4.5614	4.5614
H6	3.2483	2.1148	1.1051	2.1853	4.2816		1.7766	2.5198	3.1029	2.5401
H7	3.2483	2.1148	1.1051	2.1853	4.2816	1.7766		2.5198	2.5401	3.1029
H8	4.6015	3.4596	2.1864	1.1040	5.6344	2.5198	2.5198		1.7924	1.7924
H9	3.6534	2.7792	2.1904	1.1033	4.5614	3.1029	2.5401	1.7924		1.7875
H10	3.6534	2.7792	2.1904	1.1033	4.5614	2.5401	3.1029	1.7924	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.299	C2	C1	H5	179.200
C2	C3	C4	112.059	C2	C3	H6	108.749
C2	C3	H7	108.749	C3	C4	H8	110.219
C3	C4	H9	110.575	C3	C4	H10	110.575
C4	C3	H6	110.071	C4	C3	H7	110.071
H6	C3	H7	106.995	H8	C4	H9	108.597
H8	C4	H10	108.597	H9	C4	H10	108.212

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

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