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	hartrees
Energy at 0K	-154.444436
Energy at 298.15K	-154.449383
HF Energy	-154.041409
Nuclear repulsion energy	101.568562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3328	36.71
2	A'	3099	3004	27.39
3	A'	3034	2941	18.25
4	A'	3030	2936	15.46
5	A'	2179	2112	0.03
6	A'	1580	1532	3.62
7	A'	1557	1509	2.92
8	A'	1475	1430	2.35
9	A'	1390	1347	4.85
10	A'	1126	1091	5.88
11	A'	987	957	1.20
12	A'	816	791	0.66
13	A'	639	619	47.28
14	A'	510	494	4.45
15	A'	190	184	1.39
16	A"	3111	3015	26.31
17	A"	3060	2966	6.83
18	A"	1574	1526	5.05
19	A"	1343	1302	0.17
20	A"	1157	1122	0.60
21	A"	812	787	1.72
22	A"	636	617	48.03
23	A"	347	336	4.67
24	A"	217	210	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.630	-1.899	0.000
C2	0.000	-0.856	0.000
C3	0.760	0.425	0.000
C4	-0.192	1.663	0.000
H5	-1.185	-2.812	0.000
H6	1.411	0.460	0.888
H7	1.411	0.460	-0.888
H8	0.396	2.593	0.000
H9	-0.831	1.648	-0.892
H10	-0.831	1.648	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2184	2.7082	3.5892	1.0681	3.2434	3.2434	4.6073	3.6630	3.6630
C2	1.2184		1.4899	2.5268	2.2865	2.1241	2.1241	3.4715	2.7854	2.7854
C3	2.7082	1.4899		1.5619	3.7763	1.1013	1.1013	2.1979	2.1965	2.1965
C4	3.5892	2.5268	1.5619		4.5840	2.1918	2.1918	1.0995	1.0980	1.0980
H5	1.0681	2.2865	3.7763	4.5840		4.2698	4.2698	5.6309	4.5619	4.5619
H6	3.2434	2.1241	1.1013	2.1918	4.2698		1.7759	2.5229	3.0995	2.5373
H7	3.2434	2.1241	1.1013	2.1918	4.2698	1.7759		2.5229	2.5373	3.0995
H8	4.6073	3.4715	2.1979	1.0995	5.6309	2.5229	2.5229		1.7874	1.7874
H9	3.6630	2.7854	2.1965	1.0980	4.5619	3.0995	2.5373	1.7874		1.7845
H10	3.6630	2.7854	2.1965	1.0980	4.5619	2.5373	3.0995	1.7874	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.536	C2	C1	H5	179.866
C2	C3	C4	111.766	C2	C3	H6	109.196
C2	C3	H7	109.196	C3	C4	H8	110.134
C3	C4	H9	110.122	C3	C4	H10	110.122
C4	C3	H6	109.557	C4	C3	H7	109.557
H6	C3	H7	107.469	H8	C4	H9	108.858
H8	C4	H10	108.858	H9	C4	H10	108.709

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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