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	hartrees
Energy at 0K	-230.061620
Energy at 298.15K	-230.064386
HF Energy	-230.061620
Nuclear repulsion energy	142.735136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3342	55.26
2	A'	3146	3031	7.04
3	A'	3037	2926	0.89
4	A'	2202	2122	49.39
5	A'	1751	1687	205.60
6	A'	1466	1413	17.73
7	A'	1393	1342	37.05
8	A'	1208	1163	152.74
9	A'	981	945	35.85
10	A'	742	715	14.01
11	A'	677	653	46.53
12	A'	604	582	12.91
13	A'	443	427	2.10
14	A'	176	170	4.74
15	A"	3096	2982	4.67
16	A"	1471	1417	11.62
17	A"	1047	1009	5.15
18	A"	731	704	37.12
19	A"	598	576	5.34
20	A"	231	222	1.90
21	A"	111	107	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.736	0.000
C2	0.000	0.495	0.000
O3	-0.819	1.389	0.000
C4	-0.413	-0.902	0.000
C5	-0.740	-2.059	0.000
H6	1.688	1.806	0.000
H7	1.944	0.271	0.879
H8	1.944	0.271	-0.879
H9	-1.048	-3.077	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5098	2.4001	2.5113	3.5759	1.0883	1.0929	1.0929	4.5806
C2	1.5098		1.2122	1.4571	2.6596	2.1374	2.1453	2.1453	3.7229
O3	2.4001	1.2122		2.3266	3.4491	2.5419	3.1077	3.1077	4.4718
C4	2.5113	1.4571	2.3266		1.2025	3.4278	2.7758	2.7758	2.2658
C5	3.5759	2.6596	3.4491	1.2025		4.5647	3.6613	3.6613	1.0634
H6	1.0883	2.1374	2.5419	3.4278	4.5647		1.7874	1.7874	5.5975
H7	1.0929	2.1453	3.1077	2.7758	3.6613	1.7874		1.7579	4.5753
H8	1.0929	2.1453	3.1077	2.7758	3.6613	1.7874	1.7579		4.5753
H9	4.5806	3.7229	4.4718	2.2658	1.0634	5.5975	4.5753	4.5753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.342	C1	C2	C4	115.640
C2	C1	H6	109.641	C2	C1	H7	109.996
C2	C1	H8	109.996	C2	C4	C5	179.285
O3	C2	C4	121.017	C4	C5	H9	178.911
H6	C1	H7	110.055	H6	C1	H8	110.055
H7	C1	H8	107.064

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

using model chemistry: B3LYPultrafine/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	-0.370
2	C	0.038
3	O	-0.240
4	C	-0.044
5	C	-0.008
6	H	0.156
7	H	0.139
8	H	0.139
9	H	0.188

	x	y	z	Total
	2.096	-2.345	0.000	3.145
CHELPG
AIM
ESP

	x	y	z
x	6.320	0.840	0.000
y	0.840	9.747	0.000
z	0.000	0.000	4.348

<r²>	117.271
(<r²>)^1/2	10.829

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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