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	hartrees
Energy at 0K	-271.295538
Energy at 298.15K
HF Energy	-271.095220
Nuclear repulsion energy	237.245171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3156	34.83
2	A₁	3079	3079	1.75
3	A₁	3048	3048	28.24
4	A₁	1684	1684	55.79
5	A₁	1561	1561	9.16
6	A₁	1529	1529	22.99
7	A₁	1482	1482	7.97
8	A₁	1398	1398	9.88
9	A₁	1145	1145	3.67
10	A₁	1051	1051	3.18
11	A₁	794	794	1.03
12	A₁	419	419	0.31
13	A₁	201	201	0.63
14	A₂	3165	3165	0.00
15	A₂	3071	3071	0.00
16	A₂	1557	1557	0.00
17	A₂	1305	1305	0.00
18	A₂	1053	1053	0.00
19	A₂	760	760	0.00
20	A₂	207	207	0.00
21	A₂	29	29	0.00
22	B₁	3166	3166	50.42
23	B₁	3082	3082	23.82
24	B₁	1558	1558	13.73
25	B₁	1339	1339	1.24
26	B₁	1187	1187	0.31
27	B₁	854	854	12.73
28	B₁	476	476	0.05
29	B₁	187	187	0.26
30	B₁	62	62	0.19
31	B₂	3156	3156	16.00
32	B₂	3078	3078	46.38
33	B₂	3039	3039	10.79
34	B₂	1561	1561	9.45
35	B₂	1522	1522	1.04
36	B₂	1482	1482	8.15
37	B₂	1414	1414	24.03
38	B₂	1178	1178	68.57
39	B₂	1069	1069	1.45
40	B₂	982	982	18.30
41	B₂	635	635	3.99
42	B₂	319	319	13.92

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.304
C2	0.000	0.000	0.054
C3	0.000	1.299	-0.743
C4	0.000	-1.299	-0.743
C5	0.000	2.556	0.135
C6	0.000	-2.556	0.135
H7	0.875	1.289	-1.408
H8	-0.875	1.289	-1.408
H9	-0.875	-1.289	-1.408
H10	0.875	-1.289	-1.408
H11	0.000	3.458	-0.484
H12	-0.881	2.578	0.783
H13	0.881	2.578	0.783
H14	0.000	-3.458	-0.484
H15	0.881	-2.578	0.783
H16	-0.881	-2.578	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2504	2.4243	2.4243	2.8109	2.8109	3.1283	3.1283	3.1283	3.1283	3.8936	2.7741	2.7741	3.8936	2.7741	2.7741
C2	1.2504		1.5239	1.5239	2.5576	2.5576	2.1369	2.1369	2.1369	2.1369	3.5000	2.8206	2.8206	3.5000	2.8206	2.8206
C3	2.4243	1.5239		2.5986	1.5333	3.9543	1.1000	1.1000	2.8125	2.8125	2.1745	2.1769	2.1769	4.7647	4.2590	4.2590
C4	2.4243	1.5239	2.5986		3.9543	1.5333	2.8125	2.8125	1.1000	1.1000	4.7647	4.2590	4.2590	2.1745	2.1769	2.1769
C5	2.8109	2.5576	1.5333	3.9543		5.1127	2.1807	2.1807	4.2353	4.2353	1.0945	1.0934	1.0934	6.0466	5.2498	5.2498
C6	2.8109	2.5576	3.9543	1.5333	5.1127		4.2353	4.2353	2.1807	2.1807	6.0466	5.2498	5.2498	1.0945	1.0934	1.0934
H7	3.1283	2.1369	1.1000	2.8125	2.1807	4.2353		1.7510	3.1167	2.5784	2.5151	3.0900	2.5424	4.9153	4.4452	4.7796
H8	3.1283	2.1369	1.1000	2.8125	2.1807	4.2353	1.7510		2.5784	3.1167	2.5151	2.5424	3.0900	4.9153	4.7796	4.4452
H9	3.1283	2.1369	2.8125	1.1000	4.2353	2.1807	3.1167	2.5784		1.7510	4.9153	4.4452	4.7796	2.5151	3.0900	2.5424
H10	3.1283	2.1369	2.8125	1.1000	4.2353	2.1807	2.5784	3.1167	1.7510		4.9153	4.7796	4.4452	2.5151	2.5424	3.0900
H11	3.8936	3.5000	2.1745	4.7647	1.0945	6.0466	2.5151	2.5151	4.9153	4.9153		1.7767	1.7767	6.9168	6.2310	6.2310
H12	2.7741	2.8206	2.1769	4.2590	1.0934	5.2498	3.0900	2.5424	4.4452	4.7796	1.7767		1.7615	6.2310	5.4493	5.1568
H13	2.7741	2.8206	2.1769	4.2590	1.0934	5.2498	2.5424	3.0900	4.7796	4.4452	1.7767	1.7615		6.2310	5.1568	5.4493
H14	3.8936	3.5000	4.7647	2.1745	6.0466	1.0945	4.9153	4.9153	2.5151	2.5151	6.9168	6.2310	6.2310		1.7767	1.7767
H15	2.7741	2.8206	4.2590	2.1769	5.2498	1.0934	4.4452	4.7796	3.0900	2.5424	6.2310	5.4493	5.1568	1.7767		1.7615
H16	2.7741	2.8206	4.2590	2.1769	5.2498	1.0934	4.7796	4.4452	2.5424	3.0900	6.2310	5.1568	5.4493	1.7767	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.502	O1	C2	C4	121.502
C2	C3	C5	113.566	C2	C3	H7	107.967
C2	C3	H8	107.967	C2	C4	C6	113.566
C2	C4	H9	107.967	C2	C4	H10	107.967
C3	C2	C4	116.995	C3	C5	H11	110.573
C3	C5	H12	110.833	C3	C5	H13	110.833
C4	C6	H14	110.573	C4	C6	H15	110.833
C4	C6	H16	110.833	C5	C3	H7	110.740
C5	C3	H8	110.740	C6	C4	H9	110.740
C6	C4	H10	110.740	H7	C3	H8	105.486
H9	C4	H10	105.486	H11	C5	H12	108.589
H11	C5	H13	108.589	H12	C5	H13	107.321
H14	C6	H15	108.589	H14	C6	H16	108.589
H15	C6	H16	107.321

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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