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	hartrees
Energy at 0K	-271.700022
Energy at 298.15K	-271.710609
HF Energy	-271.700022
Nuclear repulsion energy	230.177458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	2998	43.52
2	A'	2980	2941	37.27
3	A'	2967	2929	28.53
4	A'	2949	2911	32.33
5	A'	2933	2895	25.22
6	A'	2769	2733	186.40
7	A'	1755	1732	172.48
8	A'	1481	1461	8.02
9	A'	1466	1447	0.47
10	A'	1457	1438	0.70
11	A'	1413	1395	18.53
12	A'	1385	1367	10.22
13	A'	1383	1365	0.80
14	A'	1366	1348	4.15
15	A'	1336	1318	16.89
16	A'	1256	1240	4.53
17	A'	1110	1095	9.87
18	A'	1047	1033	0.77
19	A'	1013	1000	3.58
20	A'	898	886	0.42
21	A'	866	855	17.41
22	A'	677	668	10.92
23	A'	390	385	2.32
24	A'	286	282	3.52
25	A'	133	131	4.93
26	A"	3034	2994	74.52
27	A"	3017	2978	16.61
28	A"	2974	2935	8.46
29	A"	2954	2916	9.49
30	A"	1469	1450	6.95
31	A"	1308	1291	0.19
32	A"	1284	1267	0.10
33	A"	1210	1194	0.06
34	A"	1127	1113	0.29
35	A"	958	946	0.49
36	A"	839	828	0.05
37	A"	730	721	1.92
38	A"	643	635	2.66
39	A"	224	221	0.00
40	A"	167	165	1.07
41	A"	102	100	0.76
42	A"	58	57	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.857	-2.056	0.000
C2	-0.332	-1.126	0.000
C3	0.000	0.363	0.000
C4	-1.250	1.249	0.000
C5	-0.917	2.743	0.000
O6	2.016	-1.710	0.000
H7	0.592	-3.143	0.000
H8	-0.950	-1.402	0.870
H9	-0.950	-1.402	-0.870
H10	0.620	0.594	-0.874
H11	0.620	0.594	0.874
H12	-1.865	1.008	0.878
H13	-1.865	1.008	-0.878
H14	-1.823	3.357	0.000
H15	-0.328	3.014	-0.884
H16	-0.328	3.014	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5090	2.5660	3.9186	5.1156	1.2095	1.1189	2.1094	2.1094	2.8000	2.8000	4.1917	4.1917	6.0395	5.2811	5.2811
C2	1.5090		1.5259	2.5460	3.9129	2.4192	2.2177	1.1024	1.1024	2.1517	2.1517	2.7712	2.7712	4.7245	4.2339	4.2339
C3	2.5660	1.5259		1.5316	2.5501	2.8914	3.5552	2.1853	2.1853	1.0966	1.0966	2.1604	2.1604	3.5051	2.8139	2.8139
C4	3.9186	2.5460	1.5316		1.5309	4.4063	4.7615	2.8057	2.8057	2.1658	2.1658	1.0989	1.0989	2.1847	2.1791	2.1791
C5	5.1156	3.9129	2.5501	1.5309		5.3314	6.0755	4.2352	4.2352	2.7830	2.7830	2.1630	2.1630	1.0950	1.0960	1.0960
O6	1.2095	2.4192	2.8914	4.4063	5.3314		2.0204	3.1063	3.1063	2.8316	2.8316	4.8191	4.8191	6.3567	5.3473	5.3473
H7	1.1189	2.2177	3.5552	4.7615	6.0755	2.0204		2.4826	2.4826	3.8374	3.8374	4.9029	4.9029	6.9333	6.2877	6.2877
H8	2.1094	1.1024	2.1853	2.8057	4.2352	3.1063	2.4826		1.7399	3.0810	2.5398	2.5784	3.1150	4.9157	4.7924	4.4600
H9	2.1094	1.1024	2.1853	2.8057	4.2352	3.1063	2.4826	1.7399		2.5398	3.0810	3.1150	2.5784	4.9157	4.4600	4.7924
H10	2.8000	2.1517	1.0966	2.1658	2.7830	2.8316	3.8374	3.0810	2.5398		1.7486	3.0695	2.5202	3.7907	2.5998	3.1385
H11	2.8000	2.1517	1.0966	2.1658	2.7830	2.8316	3.8374	2.5398	3.0810	1.7486		2.5202	3.0695	3.7907	3.1385	2.5998
H12	4.1917	2.7712	2.1604	1.0989	2.1630	4.8191	4.9029	2.5784	3.1150	3.0695	2.5202		1.7560	2.5073	3.0806	2.5271
H13	4.1917	2.7712	2.1604	1.0989	2.1630	4.8191	4.9029	3.1150	2.5784	2.5202	3.0695	1.7560		2.5073	2.5271	3.0806
H14	6.0395	4.7245	3.5051	2.1847	1.0950	6.3567	6.9333	4.9157	4.9157	3.7907	3.7907	2.5073	2.5073		1.7702	1.7702
H15	5.2811	4.2339	2.8139	2.1791	1.0960	5.3473	6.2877	4.7924	4.4600	2.5998	3.1385	3.0806	2.5271	1.7702		1.7678
H16	5.2811	4.2339	2.8139	2.1791	1.0960	5.3473	6.2877	4.4600	4.7924	3.1385	2.5998	2.5271	3.0806	1.7702	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.250	C1	C2	H8	106.856
C1	C2	H9	106.856	C2	C1	O6	125.085
C2	C1	H7	114.871	C2	C3	C4	112.927
C2	C3	H10	109.144	C2	C3	H11	109.144
C3	C2	H8	111.333	C3	C2	H9	111.333
C3	C4	C5	112.818	C3	C4	H12	109.318
C3	C4	H13	109.318	C4	C3	H10	109.822
C4	C3	H11	109.822	C4	C5	H14	111.621
C4	C5	H15	110.972	C4	C5	H16	110.972
C5	C4	H12	109.551	C5	C4	H13	109.551
O6	C1	H7	120.044	H8	C2	H9	104.527
H10	C3	H11	105.725	H12	C4	H13	106.060
H14	C5	H15	107.786	H14	C5	H16	107.786
H15	C5	H16	107.528

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.140
2	C	0.115
3	C	-0.311
4	C	-0.104
5	C	-0.479
6	O	-0.602
7	H	0.099
8	H	0.136
9	H	0.136
10	H	0.131
11	H	0.131
12	H	0.121
13	H	0.121
14	H	0.115
15	H	0.125
16	H	0.125

	x	y	z	Total
	-2.718	0.045	0.000	2.718
CHELPG
AIM
ESP

	x	y	z
x	10.559	-0.685	0.000
y	-0.685	11.951	0.000
z	0.000	0.000	8.136

<r²>	254.409
(<r²>)^1/2	15.950

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)