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	hartrees
Energy at 0K	-155.808378
Energy at 298.15K	-155.813253
HF Energy	-155.617361
Nuclear repulsion energy	102.264712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3362	61.24
2	A'	3144	3024	27.87
3	A'	3063	2946	27.20
4	A'	3059	2942	18.21
5	A'	2175	2092	5.67
6	A'	1491	1434	3.11
7	A'	1467	1411	3.06
8	A'	1401	1347	1.70
9	A'	1339	1288	9.82
10	A'	1089	1047	2.86
11	A'	1035	995	0.40
12	A'	851	819	0.05
13	A'	615	592	50.61
14	A'	498	479	3.18
15	A'	187	180	1.29
16	A"	3150	3030	24.80
17	A"	3096	2978	4.92
18	A"	1484	1427	6.53
19	A"	1281	1232	0.04
20	A"	1101	1059	1.17
21	A"	784	754	0.37
22	A"	597	574	51.63
23	A"	329	317	3.90
24	A"	215	206	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	-1.879	0.000
C2	0.000	-0.847	0.000
C3	0.750	0.416	0.000
C4	-0.167	1.649	0.000
H5	-1.210	-2.790	0.000
H6	1.406	0.438	0.882
H7	1.406	0.438	-0.882
H8	0.434	2.568	0.000
H9	-0.811	1.655	-0.888
H10	-0.811	1.655	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2203	2.6883	3.5614	1.0693	3.2220	3.2220	4.5775	3.6471	3.6471
C2	1.2203		1.4682	2.5019	2.2896	2.0994	2.0994	3.4424	2.7757	2.7757
C3	2.6883	1.4682		1.5372	3.7576	1.0998	1.0998	2.1755	2.1818	2.1818
C4	3.5614	2.5019	1.5372		4.5606	2.1728	2.1728	1.0980	1.0971	1.0971
H5	1.0693	2.2896	3.7576	4.5606		4.2485	4.2485	5.6050	4.5503	4.5503
H6	3.2220	2.0994	1.0998	2.1728	4.2485		1.7636	2.5019	3.0872	2.5294
H7	3.2220	2.0994	1.0998	2.1728	4.2485	1.7636		2.5019	2.5294	3.0872
H8	4.5775	3.4424	2.1755	1.0980	5.6050	2.5019	2.5019		1.7816	1.7816
H9	3.6471	2.7757	2.1818	1.0971	4.5503	3.0872	2.5294	1.7816		1.7767
H10	3.6471	2.7757	2.1818	1.0971	4.5503	2.5294	3.0872	1.7816	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.457	C2	C1	H5	179.297
C2	C3	C4	112.681	C2	C3	H6	108.828
C2	C3	H7	108.828	C3	C4	H8	110.176
C3	C4	H9	110.723	C3	C4	H10	110.723
C4	C3	H6	109.858	C4	C3	H7	109.858
H6	C3	H7	106.595	H8	C4	H9	108.507
H8	C4	H10	108.507	H9	C4	H10	108.128

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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