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	hartrees
Energy at 0K	-270.300926
Energy at 298.15K
HF Energy	-270.300926
Nuclear repulsion energy	238.004939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3025	25.89
2	A₁	3070	2962	2.78
3	A₁	3044	2938	17.73
4	A₁	1739	1678	55.06
5	A₁	1563	1508	7.36
6	A₁	1515	1462	26.65
7	A₁	1471	1419	9.28
8	A₁	1375	1326	11.56
9	A₁	1130	1091	4.48
10	A₁	1019	983	1.56
11	A₁	776	749	1.71
12	A₁	420	405	0.36
13	A₁	201	194	0.36
14	A₂	3139	3028	0.00
15	A₂	3060	2953	0.00
16	A₂	1563	1508	0.00
17	A₂	1304	1258	0.00
18	A₂	1052	1015	0.00
19	A₂	739	713	0.00
20	A₂	192	185	0.00
21	A₂	35	34	0.00
22	B₁	3139	3029	40.96
23	B₁	3072	2964	12.61
24	B₁	1563	1508	15.99
25	B₁	1349	1302	0.72
26	B₁	1171	1130	0.56
27	B₁	851	821	15.20
28	B₁	486	469	0.90
29	B₁	156	150	0.16
30	B₁	64	61	0.15
31	B₂	3135	3025	13.98
32	B₂	3070	2962	33.50
33	B₂	3035	2929	10.99
34	B₂	1563	1508	10.77
35	B₂	1506	1453	2.68
36	B₂	1471	1420	14.59
37	B₂	1380	1331	23.56
38	B₂	1143	1103	78.59
39	B₂	1043	1007	5.61
40	B₂	953	920	20.15
41	B₂	630	608	1.42
42	B₂	324	312	17.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.055
C3	0.000	1.296	-0.755
C4	0.000	-1.296	-0.755
C5	0.000	2.538	0.149
C6	0.000	-2.538	0.149
H7	0.880	1.288	-1.415
H8	-0.880	1.288	-1.415
H9	-0.880	-1.288	-1.415
H10	0.880	-1.288	-1.415
H11	0.000	3.455	-0.449
H12	-0.882	2.536	0.796
H13	0.882	2.536	0.796
H14	0.000	-3.455	-0.449
H15	0.882	-2.536	0.796
H16	-0.882	-2.536	0.796

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2347	2.4213	2.4213	2.7830	2.7830	3.1222	3.1222	3.1222	3.1222	3.8677	2.7300	2.7300	3.8677	2.7300	2.7300
C2	1.2347		1.5283	1.5283	2.5399	2.5399	2.1433	2.1433	2.1433	2.1433	3.4912	2.7851	2.7851	3.4912	2.7851	2.7851
C3	2.4213	1.5283		2.5910	1.5368	3.9389	1.0993	1.0993	2.8077	2.8077	2.1806	2.1730	2.1730	4.7599	4.2265	4.2265
C4	2.4213	1.5283	2.5910		3.9389	1.5368	2.8077	2.8077	1.0993	1.0993	4.7599	4.2265	4.2265	2.1806	2.1730	2.1730
C5	2.7830	2.5399	1.5368	3.9389		5.0764	2.1865	2.1865	4.2259	4.2259	1.0942	1.0937	1.0937	6.0225	5.1907	5.1907
C6	2.7830	2.5399	3.9389	1.5368	5.0764		4.2259	4.2259	2.1865	2.1865	6.0225	5.1907	5.1907	1.0942	1.0937	1.0937
H7	3.1222	2.1433	1.0993	2.8077	2.1865	4.2259		1.7596	3.1197	2.5761	2.5297	3.0896	2.5381	4.9192	4.4168	4.7551
H8	3.1222	2.1433	1.0993	2.8077	2.1865	4.2259	1.7596		2.5761	3.1197	2.5297	2.5381	3.0896	4.9192	4.7551	4.4168
H9	3.1222	2.1433	2.8077	1.0993	4.2259	2.1865	3.1197	2.5761		1.7596	4.9192	4.4168	4.7551	2.5297	3.0896	2.5381
H10	3.1222	2.1433	2.8077	1.0993	4.2259	2.1865	2.5761	3.1197	1.7596		4.9192	4.7551	4.4168	2.5297	2.5381	3.0896
H11	3.8677	3.4912	2.1806	4.7599	1.0942	6.0225	2.5297	2.5297	4.9192	4.9192		1.7808	1.7808	6.9091	6.1817	6.1817
H12	2.7300	2.7851	2.1730	4.2265	1.0937	5.1907	3.0896	2.5381	4.4168	4.7551	1.7808		1.7638	6.1817	5.3698	5.0718
H13	2.7300	2.7851	2.1730	4.2265	1.0937	5.1907	2.5381	3.0896	4.7551	4.4168	1.7808	1.7638		6.1817	5.0718	5.3698
H14	3.8677	3.4912	4.7599	2.1806	6.0225	1.0942	4.9192	4.9192	2.5297	2.5297	6.9091	6.1817	6.1817		1.7808	1.7808
H15	2.7300	2.7851	4.2265	2.1730	5.1907	1.0937	4.4168	4.7551	3.0896	2.5381	6.1817	5.3698	5.0718	1.7808		1.7638
H16	2.7300	2.7851	4.2265	2.1730	5.1907	1.0937	4.7551	4.4168	2.5381	3.0896	6.1817	5.0718	5.3698	1.7808	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.041	O1	C2	C4	122.041
C2	C3	C5	111.920	C2	C3	H7	108.200
C2	C3	H8	108.200	C2	C4	C6	111.920
C2	C4	H9	108.200	C2	C4	H10	108.200
C3	C2	C4	115.918	C3	C5	H11	110.833
C3	C5	H12	110.259	C3	C5	H13	110.259
C4	C6	H14	110.833	C4	C6	H15	110.259
C4	C6	H16	110.259	C5	C3	H7	110.991
C5	C3	H8	110.991	C6	C4	H9	110.991
C6	C4	H10	110.991	H7	C3	H8	106.318
H9	C4	H10	106.318	H11	C5	H12	108.965
H11	C5	H13	108.965	H12	C5	H13	107.479
H14	C6	H15	108.965	H14	C6	H16	108.965
H15	C6	H16	107.479

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

using model chemistry: B3LYP/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	O	-0.444
2	C	0.454
3	C	-0.480
4	C	-0.480
5	C	-0.540
6	C	-0.540
7	H	0.212
8	H	0.212
9	H	0.212
10	H	0.212
11	H	0.182
12	H	0.204
13	H	0.204
14	H	0.182
15	H	0.204
16	H	0.204

<r²>	215.161
(<r²>)^1/2	14.668

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

using model chemistry: B3LYP/3-21G

States and conformations

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