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	hartrees
Energy at 0K	-229.733089
Energy at 298.15K	-229.735786
HF Energy	-229.503733
Nuclear repulsion energy	142.101913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3330	45.03
2	A'	3203	3041	6.83
3	A'	3087	2930	1.24
4	A'	2178	2068	60.90
5	A'	1761	1672	141.80
6	A'	1512	1435	16.41
7	A'	1431	1359	30.89
8	A'	1236	1174	148.60
9	A'	1004	953	27.86
10	A'	754	715	14.13
11	A'	619	587	50.88
12	A'	594	564	4.95
13	A'	439	416	2.81
14	A'	173	164	3.41
15	A"	3156	2996	5.63
16	A"	1517	1440	9.28
17	A"	1068	1014	5.56
18	A"	660	627	38.79
19	A"	596	565	0.28
20	A"	239	227	0.50
21	A"	122	116	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.745	0.000
C2	0.000	0.496	0.000
O3	-0.829	1.394	0.000
C4	-0.408	-0.905	0.000
C5	-0.733	-2.075	0.000
H6	1.678	1.819	0.000
H7	1.948	0.284	0.881
H8	1.948	0.284	-0.881
H9	-1.037	-3.097	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5112	2.4087	2.5154	3.5913	1.0901	1.0944	1.0944	4.5989
C2	1.5112		1.2219	1.4595	2.6739	2.1365	2.1482	2.1482	3.7400
O3	2.4087	1.2219		2.3370	3.4704	2.5428	3.1174	3.1174	4.4957
C4	2.5154	1.4595	2.3370		1.2145	3.4309	2.7820	2.7820	2.2805
C5	3.5913	2.6739	3.4704	1.2145		4.5800	3.6781	3.6781	1.0661
H6	1.0901	2.1365	2.5428	3.4309	4.5800		1.7902	1.7902	5.6158
H7	1.0944	2.1482	3.1174	2.7820	3.6781	1.7902		1.7622	4.5952
H8	1.0944	2.1482	3.1174	2.7820	3.6781	1.7902	1.7622		4.5952
H9	4.5989	3.7400	4.4957	2.2805	1.0661	5.6158	4.5952	4.5952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.258	C1	C2	C4	115.712
C2	C1	H6	109.370	C2	C1	H7	110.038
C2	C1	H8	110.038	C2	C4	C5	179.273
O3	C2	C4	121.030	C4	C5	H9	178.952
H6	C1	H7	110.066	H6	C1	H8	110.066
H7	C1	H8	107.241

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

using model chemistry: B2PLYP/6-31G*

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	-0.541
2	C	0.342
3	O	-0.397
4	C	0.244
5	C	-0.450
6	H	0.192
7	H	0.187
8	H	0.187
9	H	0.236

	x	y	z	Total
	1.922	-2.235	0.000	2.948
CHELPG
AIM
ESP

	x	y	z
x	5.198	0.848	0.000
y	0.848	8.725	0.000
z	0.000	0.000	3.370

<r²>	117.610
(<r²>)^1/2	10.845

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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