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	hartrees
Energy at 0K	-271.807333
Energy at 298.15K
HF Energy	-271.807333
Nuclear repulsion energy	239.722966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3001	27.42
2	A₁	3067	2929	1.23
3	A₁	3054	2917	23.95
4	A₁	1831	1749	141.14
5	A₁	1495	1428	7.88
6	A₁	1464	1398	17.61
7	A₁	1425	1361	14.64
8	A₁	1372	1311	4.51
9	A₁	1127	1076	2.34
10	A₁	1037	991	2.00
11	A₁	792	757	2.46
12	A₁	415	397	0.54
13	A₁	202	193	0.80
14	A₂	3148	3007	0.00
15	A₂	3076	2938	0.00
16	A₂	1501	1434	0.00
17	A₂	1275	1217	0.00
18	A₂	1016	971	0.00
19	A₂	708	676	0.00
20	A₂	212	202	0.00
21	A₂	64i	61i	0.00
22	B₁	3148	3007	40.31
23	B₁	3087	2948	13.66
24	B₁	1501	1434	16.07
25	B₁	1325	1265	0.42
26	B₁	1150	1099	0.07
27	B₁	834	796	10.39
28	B₁	465	444	0.01
29	B₁	192	183	0.31
30	B₁	70	67	0.43
31	B₂	3141	3000	11.44
32	B₂	3066	2929	41.53
33	B₂	3045	2909	16.35
34	B₂	1496	1429	13.69
35	B₂	1450	1385	1.71
36	B₂	1425	1361	0.09
37	B₂	1406	1343	39.30
38	B₂	1151	1100	56.29
39	B₂	1024	978	11.78
40	B₂	979	935	21.10
41	B₂	631	603	3.86
42	B₂	314	300	12.69

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.077
C3	0.000	1.286	-0.727
C4	0.000	-1.286	-0.727
C5	0.000	2.543	0.125
C6	0.000	-2.543	0.125
H7	0.869	1.259	-1.392
H8	-0.869	1.259	-1.392
H9	-0.869	-1.259	-1.392
H10	0.869	-1.259	-1.392
H11	0.000	3.433	-0.504
H12	-0.877	2.575	0.770
H13	0.877	2.575	0.770
H14	0.000	-3.433	-0.504
H15	0.877	-2.575	0.770
H16	-0.877	-2.575	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2050	2.3850	2.3850	2.7938	2.7938	3.0805	3.0805	3.0805	3.0805	3.8697	2.7684	2.7684	3.8697	2.7684	2.7684
C2	1.2050		1.5163	1.5163	2.5432	2.5432	2.1208	2.1208	2.1208	2.1208	3.4815	2.8073	2.8073	3.4815	2.8073	2.8073
C3	2.3850	1.5163		2.5718	1.5180	3.9222	1.0944	1.0944	2.7705	2.7705	2.1582	2.1611	2.1611	4.7238	4.2329	4.2329
C4	2.3850	1.5163	2.5718		3.9222	1.5180	2.7705	2.7705	1.0944	1.0944	4.7238	4.2329	4.2329	2.1582	2.1611	2.1611
C5	2.7938	2.5432	1.5180	3.9222		5.0856	2.1682	2.1682	4.1846	4.1846	1.0897	1.0891	1.0891	6.0085	5.2326	5.2326
C6	2.7938	2.5432	3.9222	1.5180	5.0856		4.1846	4.1846	2.1682	2.1682	6.0085	5.2326	5.2326	1.0897	1.0891	1.0891
H7	3.0805	2.1208	1.0944	2.7705	2.1682	4.1846		1.7372	3.0598	2.5189	2.5029	3.0741	2.5305	4.8536	4.4020	4.7354
H8	3.0805	2.1208	1.0944	2.7705	2.1682	4.1846	1.7372		2.5189	3.0598	2.5029	2.5305	3.0741	4.8536	4.7354	4.4020
H9	3.0805	2.1208	2.7705	1.0944	4.1846	2.1682	3.0598	2.5189		1.7372	4.8536	4.4020	4.7354	2.5029	3.0741	2.5305
H10	3.0805	2.1208	2.7705	1.0944	4.1846	2.1682	2.5189	3.0598	1.7372		4.8536	4.7354	4.4020	2.5029	2.5305	3.0741
H11	3.8697	3.4815	2.1582	4.7238	1.0897	6.0085	2.5029	2.5029	4.8536	4.8536		1.7684	1.7684	6.8653	6.2039	6.2039
H12	2.7684	2.8073	2.1611	4.2329	1.0891	5.2326	3.0741	2.5305	4.4020	4.7354	1.7684		1.7538	6.2039	5.4411	5.1507
H13	2.7684	2.8073	2.1611	4.2329	1.0891	5.2326	2.5305	3.0741	4.7354	4.4020	1.7684	1.7538		6.2039	5.1507	5.4411
H14	3.8697	3.4815	4.7238	2.1582	6.0085	1.0897	4.8536	4.8536	2.5029	2.5029	6.8653	6.2039	6.2039		1.7684	1.7684
H15	2.7684	2.8073	4.2329	2.1611	5.2326	1.0891	4.4020	4.7354	3.0741	2.5305	6.2039	5.4411	5.1507	1.7684		1.7538
H16	2.7684	2.8073	4.2329	2.1611	5.2326	1.0891	4.7354	4.4020	2.5305	3.0741	6.2039	5.1507	5.4411	1.7684	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.000	O1	C2	C4	122.000
C2	C3	C5	113.893	C2	C3	H7	107.553
C2	C3	H8	107.553	C2	C4	C6	113.893
C2	C4	H9	107.553	C2	C4	H10	107.553
C3	C2	C4	115.999	C3	C5	H11	110.636
C3	C5	H12	110.908	C3	C5	H13	110.908
C4	C6	H14	110.636	C4	C6	H15	110.908
C4	C6	H16	110.908	C5	C3	H7	111.154
C5	C3	H8	111.154	C6	C4	H9	111.154
C6	C4	H10	111.154	H7	C3	H8	105.064
H9	C4	H10	105.064	H11	C5	H12	108.511
H11	C5	H13	108.511	H12	C5	H13	107.254
H14	C6	H15	108.511	H14	C6	H16	108.511
H15	C6	H16	107.254

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: wB97X-D/Def2TZVPP

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	O	-0.339
2	C	0.229
3	C	-0.105
4	C	-0.105
5	C	-0.227
6	C	-0.227
7	H	0.070
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.082
12	H	0.083
13	H	0.083
14	H	0.082
15	H	0.083
16	H	0.083

<r²>	214.231
(<r²>)^1/2	14.637

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)