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	hartrees
Energy at 0K	-229.344404
Energy at 298.15K	-229.347047
HF Energy	-228.584020
Nuclear repulsion energy	141.647278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3467	3467
2	A'	3176	3176
3	A'	3059	3059
4	A'	2164	2164
5	A'	1765	1765
6	A'	1511	1511
7	A'	1433	1433
8	A'	1242	1242
9	A'	1010	1010
10	A'	751	751
11	A'	601	601
12	A'	565	565
13	A'	438	438
14	A'	170	170
15	A"	3132	3132
16	A"	1511	1511
17	A"	1066	1066
18	A"	620	620
19	A"	575	575
20	A"	234	234
21	A"	134	134

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.763	0.000
C2	0.000	0.499	0.000
O3	-0.843	1.389	0.000
C4	-0.399	-0.913	0.000
C5	-0.723	-2.089	0.000
H6	1.663	1.843	0.000
H7	1.949	0.305	0.885
H8	1.949	0.305	-0.885
H9	-1.020	-3.118	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5113	2.4136	2.5236	3.6080	1.0943	1.0983	1.0983	4.6203
C2	1.5113		1.2257	1.4673	2.6867	2.1380	2.1499	2.1499	3.7577
O3	2.4136	1.2257		2.3444	3.4797	2.5464	3.1234	3.1234	4.5101
C4	2.5236	1.4673	2.3444		1.2194	3.4418	2.7896	2.7896	2.2904
C5	3.6080	2.6867	3.4797	1.2194		4.5987	3.6951	3.6951	1.0710
H6	1.0943	2.1380	2.5464	3.4418	4.5987		1.7976	1.7976	5.6395
H7	1.0983	2.1499	3.1234	2.7896	3.6951	1.7976		1.7709	4.6168
H8	1.0983	2.1499	3.1234	2.7896	3.6951	1.7976	1.7709		4.6168
H9	4.6203	3.7577	4.5101	2.2904	1.0710	5.6395	4.6168	4.6168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.395	C1	C2	C4	115.820
C2	C1	H6	109.229	C2	C1	H7	109.930
C2	C1	H8	109.930	C2	C4	C5	179.629
O3	C2	C4	120.785	C4	C5	H9	179.292
H6	C1	H7	110.141	H6	C1	H8	110.141
H7	C1	H8	107.452

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: QCISD(T)=FULL/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 CH3COCCH (3-butyn-2-one)

using model chemistry: QCISD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)