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	hartrees
Energy at 0K	-229.384814
Energy at 298.15K	-229.387581
HF Energy	-228.636028
Nuclear repulsion energy	142.014200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3310	36.19
2	A'	3161	3027	8.94
3	A'	3049	2919	2.05
4	A'	2175	2082	55.69
5	A'	1796	1720	158.27
6	A'	1497	1433	17.22
7	A'	1429	1369	41.49
8	A'	1234	1182	138.25
9	A'	1008	965	23.18
10	A'	749	717	19.81
11	A'	635	608	49.47
12	A'	598	573	6.03
13	A'	445	426	1.95
14	A'	178	171	3.57
15	A"	3121	2988	7.83
16	A"	1498	1434	11.10
17	A"	1065	1019	4.98
18	A"	668	640	36.72
19	A"	599	574	1.83
20	A"	244	234	1.55
21	A"	129	123	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.735	0.000
C2	0.000	0.506	0.000
O3	-0.817	1.401	0.000
C4	-0.422	-0.906	0.000
C5	-0.742	-2.076	0.000
H6	1.698	1.809	0.000
H7	1.946	0.267	0.884
H8	1.946	0.267	-0.884
H9	-1.046	-3.100	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5132	2.4071	2.5242	3.5927	1.0927	1.0965	1.0965	4.6009
C2	1.5132		1.2116	1.4745	2.6871	2.1399	2.1506	2.1506	3.7553
O3	2.4071	1.2116		2.3409	3.4780	2.5483	3.1149	3.1149	4.5070
C4	2.5242	1.4745	2.3409		1.2128	3.4447	2.7865	2.7865	2.2809
C5	3.5927	2.6871	3.4780	1.2128		4.5874	3.6734	3.6734	1.0683
H6	1.0927	2.1399	2.5483	3.4447	4.5874		1.7942	1.7942	5.6238
H7	1.0965	2.1506	3.1149	2.7865	3.6734	1.7942		1.7673	4.5903
H8	1.0965	2.1506	3.1149	2.7865	3.6734	1.7942	1.7673		4.5903
H9	4.6009	3.7553	4.5070	2.2809	1.0683	5.6238	4.5903	4.5903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.739	C1	C2	C4	115.309
C2	C1	H6	109.348	C2	C1	H7	109.964
C2	C1	H8	109.964	C2	C4	C5	178.644
O3	C2	C4	120.952	C4	C5	H9	178.706
H6	C1	H7	110.077	H6	C1	H8	110.077
H7	C1	H8	107.389

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

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

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