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	hartrees
Energy at 0K	-155.186033
Energy at 298.15K	-155.191039
HF Energy	-154.840319
Nuclear repulsion energy	102.023823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3305	41.93
2	A'	3177	2971	37.62
3	A'	3102	2901	23.98
4	A'	3089	2889	25.07
5	A'	2267	2120	0.36
6	A'	1593	1490	5.00
7	A'	1578	1476	2.76
8	A'	1510	1412	2.23
9	A'	1435	1342	6.32
10	A'	1151	1076	5.36
11	A'	1064	995	1.19
12	A'	864	808	0.63
13	A'	668	624	63.58
14	A'	514	481	3.36
15	A'	190	178	1.04
16	A"	3184	2978	35.80
17	A"	3120	2918	12.72
18	A"	1585	1482	5.99
19	A"	1354	1266	0.05
20	A"	1178	1102	0.68
21	A"	835	781	0.93
22	A"	657	615	65.46
23	A"	346	324	3.15
24	A"	214	200	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.895	0.000
C2	0.000	-0.856	0.000
C3	0.746	0.423	0.000
C4	-0.182	1.660	0.000
H5	-1.177	-2.808	0.000
H6	1.402	0.456	0.879
H7	1.402	0.456	-0.879
H8	0.413	2.580	0.000
H9	-0.824	1.663	-0.887
H10	-0.824	1.663	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2141	2.6946	3.5827	1.0656	3.2291	3.2291	4.5942	3.6712	3.6712
C2	1.2141		1.4806	2.5229	2.2797	2.1124	2.1124	3.4608	2.7945	2.7945
C3	2.6946	1.4806		1.5464	3.7602	1.0977	1.0977	2.1824	2.1877	2.1877
C4	3.5827	2.5229	1.5464		4.5781	2.1751	2.1751	1.0954	1.0946	1.0946
H5	1.0656	2.2797	3.7602	4.5781		4.2528	4.2528	5.6180	4.5718	4.5718
H6	3.2291	2.1124	1.0977	2.1751	4.2528		1.7583	2.5019	3.0867	2.5316
H7	3.2291	2.1124	1.0977	2.1751	4.2528	1.7583		2.5019	2.5316	3.0867
H8	4.5942	3.4608	2.1824	1.0954	5.6180	2.5019	2.5019		1.7768	1.7768
H9	3.6712	2.7945	2.1877	1.0946	4.5718	3.0867	2.5316	1.7768		1.7735
H10	3.6712	2.7945	2.1877	1.0946	4.5718	2.5316	3.0867	1.7768	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.025	C2	C1	H5	179.740
C2	C3	C4	112.902	C2	C3	H6	109.128
C2	C3	H7	109.128	C3	C4	H8	110.239
C3	C4	H9	110.701	C3	C4	H10	110.701
C4	C3	H6	109.526	C4	C3	H7	109.526
H6	C3	H7	106.422	H8	C4	H9	108.457
H8	C4	H10	108.457	H9	C4	H10	108.211

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

using model chemistry: CID/6-31G

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: CID/6-31G

States and conformations

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