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	hartrees
Energy at 0K	-229.367675
Energy at 298.15K	-229.370332
HF Energy	-228.615473
Nuclear repulsion energy	141.360336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3344	45.61
2	A'	3178	3065	7.80
3	A'	3055	2947	1.54
4	A'	2196	2118	43.76
5	A'	1799	1735	166.95
6	A'	1461	1409	12.69
7	A'	1396	1346	33.43
8	A'	1230	1186	128.47
9	A'	997	961	17.09
10	A'	753	726	18.09
11	A'	639	616	44.57
12	A'	584	563	6.67
13	A'	433	417	2.18
14	A'	156	151	4.11
15	A"	3132	3021	5.61
16	A"	1469	1416	7.80
17	A"	1041	1004	3.90
18	A"	648	625	40.68
19	A"	571	551	0.30
20	A"	198	191	0.68
21	A"	140	135	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.732	0.000
C2	0.000	0.510	0.000
O3	-0.814	1.415	0.000
C4	-0.436	-0.905	0.000
C5	-0.739	-2.090	0.000
H6	1.711	1.810	0.000
H7	1.943	0.253	0.890
H8	1.943	0.253	-0.890
H9	-1.041	-3.122	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5163	2.4122	2.5349	3.6019	1.0990	1.1034	1.1034	4.6167
C2	1.5163		1.2173	1.4801	2.7025	2.1494	2.1527	2.1527	3.7786
O3	2.4122	1.2173		2.3505	3.5059	2.5555	3.1214	3.1214	4.5435
C4	2.5349	1.4801	2.3505		1.2232	3.4615	2.7914	2.7914	2.2989
C5	3.6019	2.7025	3.5059	1.2232		4.6059	3.6706	3.6706	1.0761
H6	1.0990	2.1494	2.5555	3.4615	4.6059		1.8087	1.8087	5.6489
H7	1.1034	2.1527	3.1214	2.7914	3.6706	1.8087		1.7793	4.5926
H8	1.1034	2.1527	3.1214	2.7914	3.6706	1.8087	1.7793		4.5926
H9	4.6167	3.7786	4.5435	2.2989	1.0761	5.6489	4.5926	4.5926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.514	C1	C2	C4	115.548
C2	C1	H6	109.511	C2	C1	H7	109.506
C2	C1	H8	109.506	C2	C4	C5	177.219
O3	C2	C4	120.938	C4	C5	H9	178.018
H6	C1	H7	110.413	H6	C1	H8	110.413
H7	C1	H8	107.461

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

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

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