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	hartrees
Energy at 0K	-270.899255
Energy at 298.15K	-270.909836
HF Energy	-270.031055
Nuclear repulsion energy	235.816307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3025	7.84
2	A'	3179	2983	31.68
3	A'	3121	2929	14.93
4	A'	3104	2913	4.51
5	A'	3095	2905	23.31
6	A'	3074	2885	10.95
7	A'	1884	1768	109.70
8	A'	1568	1472	5.95
9	A'	1553	1457	2.27
10	A'	1534	1440	18.39
11	A'	1525	1432	0.48
12	A'	1480	1389	15.19
13	A'	1469	1379	36.43
14	A'	1448	1359	19.14
15	A'	1372	1288	16.90
16	A'	1235	1159	52.33
17	A'	1170	1099	0.33
18	A'	1099	1032	0.13
19	A'	1003	942	1.88
20	A'	944	886	6.25
21	A'	862	809	0.20
22	A'	614	576	15.62
23	A'	405	380	1.13
24	A'	352	330	3.27
25	A'	182	171	4.65
26	A"	3176	2981	60.29
27	A"	3174	2979	2.11
28	A"	3155	2961	0.01
29	A"	3107	2917	8.31
30	A"	1561	1465	6.78
31	A"	1535	1441	12.13
32	A"	1364	1280	0.15
33	A"	1299	1219	0.00
34	A"	1187	1114	0.77
35	A"	1015	952	0.92
36	A"	872	818	0.29
37	A"	751	705	3.61
38	A"	485	455	0.19
39	A"	254	238	0.03
40	A"	112	105	0.02
41	A"	98	92	0.76
42	A"	40	38	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.424	1.326	0.000
C2	-1.459	0.141	0.000
C3	0.000	0.587	0.000
C4	0.991	-0.565	0.000
C5	2.461	-0.199	0.000
O6	0.624	-1.724	0.000
H7	-3.464	0.986	0.000
H8	-2.277	1.955	0.885
H9	-2.277	1.955	-0.885
H10	-1.638	-0.494	0.874
H11	-1.638	-0.494	-0.874
H12	0.214	1.220	-0.873
H13	0.214	1.220	0.873
H14	3.062	-1.109	0.000
H15	2.702	0.404	-0.882
H16	2.702	0.404	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5282	2.5344	3.9031	5.1174	4.3117	1.0942	1.0956	1.0956	2.1662	2.1662	2.7807	2.7807	6.0022	5.2831	5.2831
C2	1.5282		1.5254	2.5490	3.9344	2.7956	2.1762	2.1779	2.1779	1.0949	1.0949	2.1736	2.1736	4.6905	4.2619	4.2619
C3	2.5344	1.5254		1.5189	2.5832	2.3934	3.4873	2.8002	2.8002	2.1482	2.1482	1.0999	1.0999	3.5002	2.8487	2.8487
C4	3.9031	2.5490	1.5189		1.5152	1.2159	4.7170	4.2203	4.2203	2.7710	2.7710	2.1336	2.1336	2.1418	2.1558	2.1558
C5	5.1174	3.9344	2.5832	1.5152		2.3877	6.0425	5.2794	5.2794	4.2015	4.2015	2.7976	2.7976	1.0908	1.0955	1.0955
O6	4.3117	2.7956	2.3934	1.2159	2.3877		4.9046	4.7680	4.7680	2.7190	2.7190	3.0982	3.0982	2.5146	3.1028	3.1028
H7	1.0942	2.1762	3.4873	4.7170	6.0425	4.9046		1.7695	1.7695	2.5076	2.5076	3.7875	3.7875	6.8543	6.2567	6.2567
H8	1.0956	2.1779	2.8002	4.2203	5.2794	4.7680	1.7695		1.7694	2.5309	3.0819	3.1362	2.5970	6.2193	5.5069	5.2158
H9	1.0956	2.1779	2.8002	4.2203	5.2794	4.7680	1.7695	1.7694		3.0819	2.5309	2.5970	3.1362	6.2193	5.2158	5.5069
H10	2.1662	1.0949	2.1482	2.7710	4.2015	2.7190	2.5076	2.5309	3.0819		1.7476	3.0691	2.5232	4.8201	4.7677	4.4325
H11	2.1662	1.0949	2.1482	2.7710	4.2015	2.7190	2.5076	3.0819	2.5309	1.7476		2.5232	3.0691	4.8201	4.4325	4.7677
H12	2.7807	2.1736	1.0999	2.1336	2.7976	3.0982	3.7875	3.1362	2.5970	3.0691	2.5232		1.7469	3.7817	2.6193	3.1533
H13	2.7807	2.1736	1.0999	2.1336	2.7976	3.0982	3.7875	2.5970	3.1362	2.5232	3.0691	1.7469		3.7817	3.1533	2.6193
H14	6.0022	4.6905	3.5002	2.1418	1.0908	2.5146	6.8543	6.2193	6.2193	4.8201	4.8201	3.7817	3.7817		1.7879	1.7879
H15	5.2831	4.2619	2.8487	2.1558	1.0955	3.1028	6.2567	5.5069	5.2158	4.7677	4.4325	2.6193	3.1533	1.7879		1.7645
H16	5.2831	4.2619	2.8487	2.1558	1.0955	3.1028	6.2567	5.2158	5.5069	4.4325	4.7677	3.1533	2.6193	1.7879	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.189	C1	C2	H10	110.249
C1	C2	H11	110.249	C2	C1	H7	111.080
C2	C1	H8	111.134	C2	C1	H9	111.134
C2	C3	C4	113.717	C2	C3	H12	110.730
C2	C3	H13	110.730	C3	C2	H10	109.027
C3	C2	H11	109.027	C3	C4	C5	116.728
C3	C4	O6	121.738	C4	C3	H12	108.057
C4	C3	H13	108.057	C4	C5	H14	109.467
C4	C5	H15	110.298	C4	C5	H16	110.298
C5	C4	O6	121.534	H7	C1	H8	107.810
H7	C1	H9	107.810	H8	C1	H9	107.713
H10	C2	H11	105.894	H12	C3	H13	105.143
H14	C5	H15	109.728	H14	C5	H16	109.728
H15	C5	H16	107.294

All results from a given calculation for C₅H₁₀O (2-Pentanone)

using model chemistry: MP3/6-31G*

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 (2-Pentanone)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-Pentanone)