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	hartrees
Energy at 0K	-229.992236
Energy at 298.15K	-229.994962
HF Energy	-229.992236
Nuclear repulsion energy	142.149345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3349	54.67
2	A'	3162	3048	6.42
3	A'	3045	2936	1.24
4	A'	2200	2121	51.73
5	A'	1753	1690	218.49
6	A'	1465	1413	18.97
7	A'	1392	1342	37.47
8	A'	1211	1168	153.66
9	A'	982	947	30.69
10	A'	746	720	13.39
11	A'	643	620	58.13
12	A'	600	578	10.57
13	A'	438	422	2.38
14	A'	175	169	5.06
15	A"	3110	2998	4.36
16	A"	1473	1420	11.53
17	A"	1043	1006	5.43
18	A"	707	681	44.50
19	A"	599	578	4.05
20	A"	248	239	1.53
21	A"	104	100	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.753	0.000
C2	0.000	0.494	0.000
O3	-0.833	1.386	0.000
C4	-0.406	-0.907	0.000
C5	-0.730	-2.075	0.000
H6	1.674	1.829	0.000
H7	1.951	0.293	0.882
H8	1.951	0.293	-0.882
H9	-1.037	-3.097	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5125	2.4078	2.5204	3.5955	1.0912	1.0960	1.0960	4.6055
C2	1.5125		1.2206	1.4591	2.6706	2.1408	2.1500	2.1500	3.7379
O3	2.4078	1.2206		2.3332	3.4626	2.5453	3.1178	3.1178	4.4881
C4	2.5204	1.4591	2.3332		1.2116	3.4369	2.7875	2.7875	2.2788
C5	3.5955	2.6706	3.4626	1.2116		4.5845	3.6837	3.6837	1.0673
H6	1.0912	2.1408	2.5453	3.4369	4.5845		1.7927	1.7927	5.6225
H7	1.0960	2.1500	3.1178	2.7875	3.6837	1.7927		1.7630	4.6036
H8	1.0960	2.1500	3.1178	2.7875	3.6837	1.7927	1.7630		4.6036
H9	4.6055	3.7379	4.4881	2.2788	1.0673	5.6225	4.6036	4.6036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.161	C1	C2	C4	116.014
C2	C1	H6	109.546	C2	C1	H7	109.995
C2	C1	H8	109.995	C2	C4	C5	179.387
O3	C2	C4	120.825	C4	C5	H9	178.842
H6	C1	H7	110.092	H6	C1	H8	110.092
H7	C1	H8	107.092

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

using model chemistry: B3LYP/6-31+G**

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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Number	Element	Mulliken
1	C	-0.527
2	C	0.379
3	O	-0.381
4	C	0.386
5	C	-0.613
6	H	0.184
7	H	0.177
8	H	0.177
9	H	0.219

	x	y	z	Total
	2.190	-2.418	0.000	3.263
CHELPG
AIM
ESP

	x	y	z
x	6.590	0.789	0.000
y	0.789	10.110	0.000
z	0.000	0.000	4.509

<r²>	118.137
(<r²>)^1/2	10.869

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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