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	hartrees
Energy at 0K	-155.440414
Energy at 298.15K	-155.445258
HF Energy	-154.897296
Nuclear repulsion energy	102.461016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3315	43.24
2	A'	3167	2998	27.49
3	A'	3086	2921	22.02
4	A'	3078	2913	18.00
5	A'	2250	2130	0.17
6	A'	1557	1474	3.89
7	A'	1539	1457	2.06
8	A'	1468	1389	2.02
9	A'	1399	1324	8.81
10	A'	1125	1065	3.71
11	A'	1061	1005	0.73
12	A'	868	821	0.16
13	A'	579	548	51.19
14	A'	495	469	1.34
15	A'	188	178	0.32
16	A"	3175	3005	25.64
17	A"	3116	2949	9.08
18	A"	1548	1465	5.57
19	A"	1324	1253	0.04
20	A"	1141	1080	0.60
21	A"	808	765	0.81
22	A"	561	531	52.84
23	A"	340	322	0.57
24	A"	218	207	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.883	0.000
C2	0.000	-0.847	0.000
C3	0.744	0.423	0.000
C4	-0.181	1.647	0.000
H5	-1.177	-2.799	0.000
H6	1.401	0.451	0.879
H7	1.401	0.451	-0.879
H8	0.408	2.571	0.000
H9	-0.824	1.646	-0.887
H10	-0.824	1.646	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	2.6827	3.5578	1.0683	3.2148	3.2148	4.5727	3.6437	3.6437
C2	1.2108		1.4720	2.5006	2.2791	2.1029	2.1029	3.4425	2.7713	2.7713
C3	2.6827	1.4720		1.5343	3.7510	1.0980	1.0980	2.1742	2.1772	2.1772
C4	3.5578	2.5006	1.5343		4.5559	2.1693	2.1693	1.0961	1.0951	1.0951
H5	1.0683	2.2791	3.7510	4.5559		4.2406	4.2406	5.5990	4.5460	4.5460
H6	3.2148	2.1029	1.0980	2.1693	4.2406		1.7586	2.5004	3.0815	2.5253
H7	3.2148	2.1029	1.0980	2.1693	4.2406	1.7586		2.5004	2.5253	3.0815
H8	4.5727	3.4425	2.1742	1.0961	5.5990	2.5004	2.5004		1.7777	1.7777
H9	3.6437	2.7713	2.1772	1.0951	4.5460	3.0815	2.5253	1.7777		1.7732
H10	3.6437	2.7713	2.1772	1.0951	4.5460	2.5253	3.0815	1.7777	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.165	C2	C1	H5	179.772
C2	C3	C4	112.553	C2	C3	H6	108.953
C2	C3	H7	108.953	C3	C4	H8	110.387
C3	C4	H9	110.681	C3	C4	H10	110.681
C4	C3	H6	109.886	C4	C3	H7	109.886
H6	C3	H7	106.417	H8	C4	H9	108.446
H8	C4	H10	108.446	H9	C4	H10	108.119

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

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

States and conformations

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