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	hartrees
Energy at 0K	-155.446835
Energy at 298.15K	-155.451639
HF Energy	-154.896887
Nuclear repulsion energy	102.353836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3326	42.44
2	A'	3152	3001	30.45
3	A'	3075	2928	23.19
4	A'	3066	2920	19.98
5	A'	2226	2120	0.24
6	A'	1554	1480	3.46
7	A'	1536	1463	1.94
8	A'	1465	1395	1.69
9	A'	1395	1328	9.49
10	A'	1122	1068	3.56
11	A'	1057	1007	0.77
12	A'	864	822	0.23
13	A'	569	542	49.35
14	A'	486	463	2.59
15	A'	186	177	0.25
16	A"	3160	3009	28.70
17	A"	3103	2955	9.78
18	A"	1545	1471	5.22
19	A"	1321	1258	0.03
20	A"	1138	1084	0.59
21	A"	806	768	0.72
22	A"	548	522	52.47
23	A"	334	318	0.29
24	A"	216	206	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.886	0.000
C2	0.000	-0.847	0.000
C3	0.745	0.424	0.000
C4	-0.181	1.648	0.000
H5	-1.178	-2.803	0.000
H6	1.402	0.452	0.880
H7	1.402	0.452	-0.880
H8	0.409	2.573	0.000
H9	-0.824	1.647	-0.887
H10	-0.824	1.647	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2140	2.6870	3.5624	1.0687	3.2191	3.2191	4.5779	3.6484	3.6484
C2	1.2140		1.4731	2.5020	2.2827	2.1042	2.1042	3.4445	2.7731	2.7731
C3	2.6870	1.4731		1.5349	3.7557	1.0986	1.0986	2.1752	2.1784	2.1784
C4	3.5624	2.5020	1.5349		4.5611	2.1703	2.1703	1.0968	1.0958	1.0958
H5	1.0687	2.2827	3.7557	4.5611		4.2453	4.2453	5.6048	4.5514	4.5514
H6	3.2191	2.1042	1.0986	2.1703	4.2453		1.7596	2.5016	3.0833	2.5267
H7	3.2191	2.1042	1.0986	2.1703	4.2453	1.7596		2.5016	2.5267	3.0833
H8	4.5779	3.4445	2.1752	1.0968	5.6048	2.5016	2.5016		1.7787	1.7787
H9	3.6484	2.7731	2.1784	1.0958	4.5514	3.0833	2.5267	1.7787		1.7743
H10	3.6484	2.7731	2.1784	1.0958	4.5514	2.5267	3.0833	1.7787	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.199	C2	C1	H5	179.780
C2	C3	C4	112.549	C2	C3	H6	108.949
C2	C3	H7	108.949	C3	C4	H8	110.383
C3	C4	H9	110.698	C3	C4	H10	110.698
C4	C3	H6	109.889	C4	C3	H7	109.889
H6	C3	H7	106.422	H8	C4	H9	108.433
H8	C4	H10	108.433	H9	C4	H10	108.114

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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