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	hartrees
Energy at 0K	-229.940040
Energy at 298.15K	-229.942741
HF Energy	-229.940040
Nuclear repulsion energy	142.540733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3349	51.97
2	A'	3194	3061	5.87
3	A'	3063	2935	0.58
4	A'	2219	2126	50.57
5	A'	1783	1709	214.38
6	A'	1436	1376	16.68
7	A'	1370	1313	52.55
8	A'	1222	1171	139.56
9	A'	980	939	20.47
10	A'	759	727	15.04
11	A'	645	619	47.01
12	A'	598	573	9.10
13	A'	435	417	2.89
14	A'	166	159	5.28
15	A"	3141	3010	2.92
16	A"	1444	1384	9.85
17	A"	1028	985	6.29
18	A"	690	662	35.84
19	A"	593	568	2.69
20	A"	212	203	1.64
21	A"	119	114	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.744	0.000
C2	0.000	0.499	0.000
O3	-0.826	1.388	0.000
C4	-0.410	-0.901	0.000
C5	-0.725	-2.071	0.000
H6	1.678	1.819	0.000
H7	1.936	0.273	0.883
H8	1.936	0.273	-0.883
H9	-1.026	-3.098	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5032	2.3972	2.5080	3.5777	1.0932	1.0981	1.0981	4.5884
C2	1.5032		1.2134	1.4587	2.6704	2.1353	2.1394	2.1394	3.7404
O3	2.3972	1.2134		2.3260	3.4603	2.5409	3.1063	3.1063	4.4903
C4	2.5080	1.4587	2.3260		1.2119	3.4295	2.7678	2.7678	2.2818
C5	3.5777	2.6704	3.4603	1.2119		4.5729	3.6542	3.6542	1.0700
H6	1.0932	2.1353	2.5409	3.4295	4.5729		1.7994	1.7994	5.6117
H7	1.0981	2.1394	3.1063	2.7678	3.6542	1.7994		1.7655	4.5729
H8	1.0981	2.1394	3.1063	2.7678	3.6542	1.7994	1.7655		4.5729
H9	4.5884	3.7404	4.4903	2.2818	1.0700	5.6117	4.5729	4.5729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.525	C1	C2	C4	115.715
C2	C1	H6	109.643	C2	C1	H7	109.682
C2	C1	H8	109.682	C2	C4	C5	178.714
O3	C2	C4	120.760	C4	C5	H9	178.751
H6	C1	H7	110.397	H6	C1	H8	110.397
H7	C1	H8	107.002

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.291
2	C	0.197
3	O	-0.585
4	C	-0.157
5	C	0.891
6	H	-0.130
7	H	0.022
8	H	0.022
9	H	-0.553

	x	y	z	Total
	2.142	-2.287	0.000	3.133
CHELPG
AIM
ESP

	x	y	z
x	7.281	0.821	0.000
y	0.821	10.227	0.000
z	0.000	0.000	5.244

<r²>	117.304
(<r²>)^1/2	10.831

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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