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	hartrees
Energy at 0K	-154.444436
Energy at 298.15K	-154.449372
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	3300	36.71
2	A'	3099	2979	27.39
3	A'	3034	2916	18.25
4	A'	3030	2912	15.45
5	A'	2179	2094	0.03
6	A'	1580	1519	3.62
7	A'	1557	1496	2.92
8	A'	1475	1418	2.35
9	A'	1390	1335	4.85
10	A'	1126	1082	5.88
11	A'	987	949	1.20
12	A'	816	784	0.66
13	A'	639	614	47.28
14	A'	510	490	4.45
15	A'	190	182	1.39
16	A"	3111	2990	26.31
17	A"	3060	2941	6.83
18	A"	1574	1513	5.05
19	A"	1343	1291	0.17
20	A"	1157	1112	0.60
21	A"	812	781	1.72
22	A"	636	612	48.03
23	A"	347	334	4.67
24	A"	217	208	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)