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	hartrees
Energy at 0K	-155.494119
Energy at 298.15K	-155.499090
HF Energy	-154.909103
Nuclear repulsion energy	101.773682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3295	51.72
2	A'	3154	2988	28.87
3	A'	3073	2911	17.69
4	A'	3067	2906	27.73
5	A'	2205	2089	0.58
6	A'	1504	1424	2.36
7	A'	1481	1403	2.07
8	A'	1420	1345	0.57
9	A'	1363	1291	12.60
10	A'	1101	1043	2.27
11	A'	1048	993	0.52
12	A'	856	811	0.24
13	A'	635	602	37.86
14	A'	506	480	3.88
15	A'	196	186	1.01
16	A"	3160	2994	27.06
17	A"	3114	2950	7.15
18	A"	1494	1415	4.76
19	A"	1295	1227	0.00
20	A"	1114	1055	0.83
21	A"	789	747	0.47
22	A"	630	597	37.61
23	A"	352	334	4.24
24	A"	227	215	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.633	-1.897	0.000
C2	0.000	-0.850	0.000
C3	0.749	0.428	0.000
C4	-0.180	1.655	0.000
H5	-1.188	-2.820	0.000
H6	1.409	0.453	0.887
H7	1.409	0.453	-0.887
H8	0.415	2.586	0.000
H9	-0.828	1.654	-0.894
H10	-0.828	1.654	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2239	2.7045	3.5813	1.0772	3.2371	3.2371	4.6040	3.6672	3.6672
C2	1.2239		1.4806	2.5117	2.3011	2.1137	2.1137	3.4608	2.7848	2.7848
C3	2.7045	1.4806		1.5393	3.7816	1.1056	1.1056	2.1842	2.1885	2.1885
C4	3.5813	2.5117	1.5393		4.5880	2.1808	2.1808	1.1044	1.1041	1.1041
H5	1.0772	2.3011	3.7816	4.5880		4.2713	4.2713	5.6391	4.5773	4.5773
H6	3.2371	2.1137	1.1056	2.1808	4.2713		1.7732	2.5150	3.1010	2.5390
H7	3.2371	2.1137	1.1056	2.1808	4.2713	1.7732		2.5150	2.5390	3.1010
H8	4.6040	3.4608	2.1842	1.1044	5.6391	2.5150	2.5150		1.7920	1.7920
H9	3.6672	2.7848	2.1885	1.1041	4.5773	3.1010	2.5390	1.7920		1.7876
H10	3.6672	2.7848	2.1885	1.1041	4.5773	2.5390	3.1010	1.7920	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.203	C2	C1	H5	179.819
C2	C3	C4	112.530	C2	C3	H6	108.759
C2	C3	H7	108.759	C3	C4	H8	110.334
C3	C4	H9	110.689	C3	C4	H10	110.689
C4	C3	H6	109.995	C4	C3	H7	109.995
H6	C3	H7	106.618	H8	C4	H9	108.472
H8	C4	H10	108.472	H9	C4	H10	108.105

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

using model chemistry: CCSD/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/cc-pVDZ

States and conformations

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