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	hartrees
Energy at 0K	-229.775085
Energy at 298.15K	-229.777673
HF Energy	-229.775085
Nuclear repulsion energy	141.968275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3359	53.97
2	A'	3090	3055	5.45
3	A'	2975	2941	0.53
4	A'	2131	2107	43.20
5	A'	1682	1663	177.28
6	A'	1412	1396	18.72
7	A'	1333	1318	47.97
8	A'	1175	1162	150.09
9	A'	945	934	30.76
10	A'	730	722	11.36
11	A'	624	617	50.44
12	A'	582	576	6.42
13	A'	427	422	2.12
14	A'	164	162	4.99
15	A"	3040	3005	2.74
16	A"	1416	1399	12.47
17	A"	1003	991	5.12
18	A"	680	673	37.13
19	A"	575	569	2.24
20	A"	216	213	2.06
21	A"	102	101	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.756	0.000
C2	0.000	0.495	0.000
O3	-0.842	1.384	0.000
C4	-0.396	-0.907	0.000
C5	-0.728	-2.076	0.000
H6	1.674	1.837	0.000
H7	1.954	0.292	0.884
H8	1.954	0.292	-0.884
H9	-1.044	-3.100	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5116	2.4137	2.5135	3.5962	1.0963	1.1011	1.1011	4.6132
C2	1.5116		1.2245	1.4568	2.6717	2.1452	2.1543	2.1543	3.7431
O3	2.4137	1.2245		2.3344	3.4620	2.5557	3.1288	3.1288	4.4886
C4	2.5135	1.4568	2.3344		1.2149	3.4367	2.7824	2.7824	2.2864
C5	3.5962	2.6717	3.4620	1.2149		4.5907	3.6854	3.6854	1.0716
H6	1.0963	2.1452	2.5557	3.4367	4.5907		1.8012	1.8012	5.6350
H7	1.1011	2.1543	3.1288	2.7824	3.6854	1.8012		1.7676	4.6126
H8	1.1011	2.1543	3.1288	2.7824	3.6854	1.8012	1.7676		4.6126
H9	4.6132	3.7431	4.4886	2.2864	1.0716	5.6350	4.6126	4.6126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.468	C1	C2	C4	115.708
C2	C1	H6	109.658	C2	C1	H7	110.086
C2	C1	H8	110.086	C2	C4	C5	179.899
O3	C2	C4	120.824	C4	C5	H9	178.698
H6	C1	H7	110.106	H6	C1	H8	110.106
H7	C1	H8	106.761

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.371
2	C	-0.052
3	O	-0.189
4	C	0.059
5	C	-0.060
6	H	0.159
7	H	0.145
8	H	0.145
9	H	0.163

	x	y	z	Total
	2.043	-2.247	0.000	3.037
CHELPG
AIM
ESP

	x	y	z
x	6.655	0.975	0.000
y	0.975	10.238	0.000
z	0.000	0.000	4.424

<r²>	118.121
(<r²>)^1/2	10.868

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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