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	hartrees
Energy at 0K	-228.614417
Energy at 298.15K	-228.617342
HF Energy	-228.614417
Nuclear repulsion energy	141.971626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3357	44.95
2	A'	3173	3050	5.81
3	A'	3059	2941	0.35
4	A'	2220	2134	52.35
5	A'	1719	1653	97.12
6	A'	1504	1446	21.18
7	A'	1429	1373	43.82
8	A'	1200	1153	146.24
9	A'	993	954	43.37
10	A'	758	729	47.15
11	A'	737	708	11.19
12	A'	623	599	18.89
13	A'	435	418	2.05
14	A'	183	175	4.36
15	A"	3124	3003	2.54
16	A"	1527	1468	15.11
17	A"	1082	1040	9.66
18	A"	822	790	33.64
19	A"	653	627	7.13
20	A"	275	264	4.83
21	A"	107	103	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.719	0.000
C2	0.000	0.497	0.000
O3	-0.835	1.407	0.000
C4	-0.378	-0.907	0.000
C5	-0.758	-2.055	0.000
H6	1.713	1.791	0.000
H7	1.941	0.248	0.886
H8	1.941	0.248	-0.886
H9	-1.074	-3.070	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5129	2.4311	2.4818	3.5743	1.0928	1.0975	1.0975	4.5791
C2	1.5129		1.2355	1.4536	2.6615	2.1463	2.1477	2.1477	3.7252
O3	2.4311	1.2355		2.3586	3.4625	2.5766	3.1360	3.1360	4.4837
C4	2.4818	1.4536	2.3586		1.2088	3.4128	2.7376	2.7376	2.2726
C5	3.5743	2.6615	3.4625	1.2088		4.5702	3.6558	3.6558	1.0638
H6	1.0928	2.1463	2.5766	3.4128	4.5702		1.7937	1.7937	5.6029
H7	1.0975	2.1477	3.1360	2.7376	3.6558	1.7937		1.7718	4.5695
H8	1.0975	2.1477	3.1360	2.7376	3.6558	1.7937	1.7718		4.5695
H9	4.5791	3.7252	4.4837	2.2726	1.0638	5.6029	4.5695	4.5695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.080	C1	C2	C4	113.547
C2	C1	H6	109.868	C2	C1	H7	109.693
C2	C1	H8	109.693	C2	C4	C5	176.803
O3	C2	C4	122.373	C4	C5	H9	179.017
H6	C1	H7	109.956	H6	C1	H8	109.956
H7	C1	H8	107.642

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

using model chemistry: B3PW91/3-21G

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	-0.688
2	C	0.305
3	O	-0.397
4	C	0.093
5	C	-0.359
6	H	0.251
7	H	0.249
8	H	0.249
9	H	0.296

	x	y	z	Total
	1.852	-2.222	0.000	2.893
CHELPG
AIM
ESP

	x	y	z
x	4.818	0.996	0.000
y	0.996	8.295	0.000
z	0.000	0.000	2.867

<r²>	117.353
(<r²>)^1/2	10.833

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

using model chemistry: B3PW91/3-21G

States and conformations

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