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	hartrees
Energy at 0K	-228.601431
Energy at 298.15K	-228.604397
HF Energy	-228.601431
Nuclear repulsion energy	142.402979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3360	45.33
2	A'	3197	3059	5.24
3	A'	3082	2949	0.30
4	A'	2243	2145	53.66
5	A'	1744	1669	101.70
6	A'	1511	1445	20.73
7	A'	1434	1372	42.96
8	A'	1208	1155	149.63
9	A'	1000	957	38.57
10	A'	777	743	45.01
11	A'	741	709	11.96
12	A'	627	600	19.81
13	A'	433	414	2.17
14	A'	184	176	4.19
15	A"	3149	3013	2.29
16	A"	1532	1466	15.19
17	A"	1087	1040	9.26
18	A"	838	802	32.32
19	A"	656	628	7.50
20	A"	279	267	4.71
21	A"	115	110	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.712	0.000
C2	0.000	0.496	0.000
O3	-0.827	1.408	0.000
C4	-0.384	-0.903	0.000
C5	-0.758	-2.048	0.000
H6	1.711	1.779	0.000
H7	1.933	0.240	0.883
H8	1.933	0.240	-0.883
H9	-1.070	-3.062	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5080	2.4215	2.4754	3.5611	1.0894	1.0941	1.0941	4.5620
C2	1.5080		1.2309	1.4508	2.6548	2.1386	2.1406	2.1406	3.7159
O3	2.4215	1.2309		2.3532	3.4570	2.5647	3.1242	3.1242	4.4771
C4	2.4754	1.4508	2.3532		1.2047	3.4031	2.7300	2.7300	2.2658
C5	3.5611	2.6548	3.4570	1.2047		4.5545	3.6407	3.6407	1.0612
H6	1.0894	2.1386	2.5647	3.4031	4.5545		1.7885	1.7885	5.5834
H7	1.0941	2.1406	3.1242	2.7300	3.6407	1.7885		1.7667	4.5501
H8	1.0941	2.1406	3.1242	2.7300	3.6407	1.7885	1.7667		4.5501
H9	4.5620	3.7159	4.4771	2.2658	1.0612	5.5834	4.5501	4.5501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.967	C1	C2	C4	113.556
C2	C1	H6	109.794	C2	C1	H7	109.674
C2	C1	H8	109.674	C2	C4	C5	177.242
O3	C2	C4	122.477	C4	C5	H9	179.029
H6	C1	H7	109.991	H6	C1	H8	109.991
H7	C1	H8	107.688

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

using model chemistry: B1B95/3-21G

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	-0.674
2	C	0.315
3	O	-0.398
4	C	0.083
5	C	-0.356
6	H	0.248
7	H	0.246
8	H	0.246
9	H	0.290

	x	y	z	Total
	1.847	-2.233	0.000	2.898
CHELPG
AIM
ESP

	x	y	z
x	4.754	0.964	0.000
y	0.964	8.203	0.000
z	0.000	0.000	2.847

<r²>	116.770
(<r²>)^1/2	10.806

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

using model chemistry: B1B95/3-21G

States and conformations

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