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	hartrees
Energy at 0K	-229.409411
Energy at 298.15K	-229.411881
HF Energy	-228.612477
Nuclear repulsion energy	140.732116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3435	3359
2	A'	3152	3082
3	A'	3027	2960
4	A'	2112	2066
5	A'	1708	1670
6	A'	1445	1413
7	A'	1372	1342
8	A'	1208	1181
9	A'	977	955
10	A'	737	721
11	A'	595	582
12	A'	549	537
13	A'	422	412
14	A'	144	141
15	A"	3104	3035
16	A"	1454	1421
17	A"	1021	999
18	A"	615	601
19	A"	541	529
20	A"	172	168
21	A"	132	129

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.737	0.000
C2	0.000	0.510	0.000
O3	-0.824	1.421	0.000
C4	-0.433	-0.906	0.000
C5	-0.732	-2.102	0.000
H6	1.711	1.818	0.000
H7	1.947	0.257	0.892
H8	1.947	0.257	-0.892
H9	-1.042	-3.135	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5201	2.4258	2.5388	3.6134	1.1011	1.1057	1.1057	4.6336
C2	1.5201		1.2287	1.4801	2.7127	2.1538	2.1567	2.1567	3.7908
O3	2.4258	1.2287		2.3594	3.5244	2.5660	3.1356	3.1356	4.5612
C4	2.5388	1.4801	2.3594		1.2334	3.4662	2.7950	2.7950	2.3111
C5	3.6134	2.7127	3.5244	1.2334		4.6193	3.6799	3.6799	1.0783
H6	1.1011	2.1538	2.5660	3.4662	4.6193		1.8132	1.8132	5.6669
H7	1.1057	2.1567	3.1356	2.7950	3.6799	1.8132		1.7831	4.6086
H8	1.1057	2.1567	3.1356	2.7950	3.6799	1.8132	1.7831		4.6086
H9	4.6336	3.7908	4.5612	2.3111	1.0783	5.6669	4.6086	4.6086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.538	C1	C2	C4	115.591
C2	C1	H6	109.466	C2	C1	H7	109.426
C2	C1	H8	109.426	C2	C4	C5	177.051
O3	C2	C4	120.871	C4	C5	H9	177.341
H6	C1	H7	110.505	H6	C1	H8	110.505
H7	C1	H8	107.481

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ

States and conformations

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