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	hartrees
Energy at 0K	-155.366912
Energy at 298.15K	-155.371994
HF Energy	-154.898578
Nuclear repulsion energy	102.976962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3312	50.87
2	A'	3238	2991	29.76
3	A'	3159	2918	21.74
4	A'	3154	2914	20.13
5	A'	2330	2152	0.55
6	A'	1593	1471	3.64
7	A'	1573	1453	2.19
8	A'	1505	1390	1.82
9	A'	1434	1325	9.62
10	A'	1152	1064	3.97
11	A'	1081	999	0.71
12	A'	886	819	0.25
13	A'	656	606	52.52
14	A'	536	495	2.75
15	A'	207	192	0.69
16	A"	3247	2999	27.82
17	A"	3193	2949	8.40
18	A"	1584	1463	5.60
19	A"	1356	1252	0.03
20	A"	1170	1081	0.58
21	A"	827	764	0.77
22	A"	647	598	53.17
23	A"	374	346	3.15
24	A"	233	215	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-1.874	0.000
C2	0.000	-0.846	0.000
C3	0.740	0.421	0.000
C4	-0.184	1.640	0.000
H5	-1.165	-2.786	0.000
H6	1.393	0.449	0.874
H7	1.393	0.449	-0.874
H8	0.402	2.560	0.000
H9	-0.823	1.639	-0.882
H10	-0.823	1.639	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2000	2.6676	3.5409	1.0624	3.1951	3.1951	4.5496	3.6278	3.6278
C2	1.2000		1.4676	2.4931	2.2624	2.0932	2.0932	3.4294	2.7625	2.7625
C3	2.6676	1.4676		1.5297	3.7299	1.0914	1.0914	2.1653	2.1691	2.1691
C4	3.5409	2.4931	1.5297		4.5333	2.1610	2.1610	1.0899	1.0889	1.0889
H5	1.0624	2.2624	3.7299	4.5333		4.2151	4.2151	5.5701	4.5249	4.5249
H6	3.1951	2.0932	1.0914	2.1610	4.2151		1.7489	2.4907	3.0677	2.5154
H7	3.1951	2.0932	1.0914	2.1610	4.2151	1.7489		2.4907	2.5154	3.0677
H8	4.5496	3.4294	2.1653	1.0899	5.5701	2.4907	2.4907		1.7673	1.7673
H9	3.6278	2.7625	2.1691	1.0889	4.5249	3.0677	2.5154	1.7673		1.7632
H10	3.6278	2.7625	2.1691	1.0889	4.5249	2.5154	3.0677	1.7673	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.217	C2	C1	H5	179.798
C2	C3	C4	112.541	C2	C3	H6	108.874
C2	C3	H7	108.874	C3	C4	H8	110.361
C3	C4	H9	110.730	C3	C4	H10	110.730
C4	C3	H6	109.933	C4	C3	H7	109.933
H6	C3	H7	106.493	H8	C4	H9	108.413
H8	C4	H10	108.413	H9	C4	H10	108.111

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)