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	hartrees
Energy at 0K	-269.153647
Energy at 298.15K	-269.164530
Nuclear repulsion energy	228.488800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2991	33.36
2	A'	3039	2945	22.90
3	A'	3020	2927	14.42
4	A'	3015	2922	26.63
5	A'	3012	2919	5.44
6	A'	2910	2820	137.36
7	A'	1679	1627	47.24
8	A'	1582	1534	5.98
9	A'	1570	1522	2.33
10	A'	1561	1513	0.99
11	A'	1536	1489	13.59
12	A'	1475	1430	3.33
13	A'	1447	1402	5.39
14	A'	1422	1378	0.56
15	A'	1394	1351	8.30
16	A'	1319	1279	13.71
17	A'	1147	1111	13.98
18	A'	1054	1022	2.47
19	A'	1013	981	2.07
20	A'	919	891	0.33
21	A'	876	849	11.64
22	A'	690	669	10.16
23	A'	402	389	2.22
24	A'	301	291	4.69
25	A'	146	141	4.71
26	A"	3090	2995	71.41
27	A"	3078	2983	1.70
28	A"	3044	2950	0.09
29	A"	3040	2947	8.27
30	A"	1578	1530	6.40
31	A"	1376	1334	0.13
32	A"	1361	1319	0.04
33	A"	1286	1247	0.04
34	A"	1194	1157	0.32
35	A"	1020	988	0.67
36	A"	891	864	0.35
37	A"	770	747	0.87
38	A"	708	686	5.19
39	A"	250	243	0.00
40	A"	188	182	1.16
41	A"	113	110	1.28
42	A"	71	69	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.776	-2.100	0.000
C2	-0.432	-1.159	0.000
C3	0.000	0.327	0.000
C4	-1.212	1.298	0.000
C5	-0.757	2.786	0.000
O6	1.958	-1.709	0.000
H7	0.524	-3.180	0.000
H8	-1.049	-1.385	0.887
H9	-1.049	-1.385	-0.887
H10	0.627	0.520	-0.884
H11	0.627	0.520	0.884
H12	-1.835	1.102	0.888
H13	-1.835	1.102	-0.888
H14	-1.623	3.463	0.000
H15	-0.148	2.998	-0.892
H16	-0.148	2.998	0.892

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5306	2.5480	3.9367	5.1204	1.2451	1.1088	2.1512	2.1512	2.7684	2.7684	4.2257	4.2257	6.0584	5.2567	5.2567
C2	1.5306		1.5481	2.5784	3.9586	2.4520	2.2349	1.1038	1.1038	2.1730	2.1730	2.8056	2.8056	4.7738	4.2610	4.2610
C3	2.5480	1.5481		1.5530	2.5725	2.8245	3.5458	2.1954	2.1954	1.1007	1.1007	2.1809	2.1809	3.5313	2.8192	2.8192
C4	3.9367	2.5784	1.5530		1.5557	4.3691	4.8025	2.8308	2.8308	2.1842	2.1842	1.1022	1.1022	2.2039	2.1943	2.1943
C5	5.1204	3.9586	2.5725	1.5557		5.2507	6.1014	4.2742	4.2742	2.7988	2.7988	2.1875	2.1875	1.0997	1.1002	1.1002
O6	1.2451	2.4520	2.8245	4.3691	5.2507		2.0543	3.1517	3.1517	2.7415	2.7415	4.8036	4.8036	6.2907	5.2326	5.2326
H7	1.1088	2.2349	3.5458	4.8025	6.1014	2.0543		2.5458	2.5458	3.8047	3.8047	4.9685	4.9685	6.9814	6.2774	6.2774
H8	2.1512	1.1038	2.1954	2.8308	4.2742	3.1517	2.5458		1.7732	3.0941	2.5376	2.6085	3.1549	4.9623	4.8149	4.4745
H9	2.1512	1.1038	2.1954	2.8308	4.2742	3.1517	2.5458	1.7732		2.5376	3.0941	3.1549	2.6085	4.9623	4.4745	4.8149
H10	2.7684	2.1730	1.1007	2.1842	2.7988	2.7415	3.8047	3.0941	2.5376		1.7673	3.0889	2.5304	3.8095	2.5967	3.1456
H11	2.7684	2.1730	1.1007	2.1842	2.7988	2.7415	3.8047	2.5376	3.0941	1.7673		2.5304	3.0889	3.8095	3.1456	2.5967
H12	4.2257	2.8056	2.1809	1.1022	2.1875	4.8036	4.9685	2.6085	3.1549	3.0889	2.5304		1.7758	2.5315	3.0991	2.5373
H13	4.2257	2.8056	2.1809	1.1022	2.1875	4.8036	4.9685	3.1549	2.6085	2.5304	3.0889	1.7758		2.5315	2.5373	3.0991
H14	6.0584	4.7738	3.5313	2.2039	1.0997	6.2907	6.9814	4.9623	4.9623	3.8095	3.8095	2.5315	2.5315		1.7853	1.7853
H15	5.2567	4.2610	2.8192	2.1943	1.1002	5.2326	6.2774	4.8149	4.4745	2.5967	3.1456	3.0991	2.5373	1.7853		1.7834
H16	5.2567	4.2610	2.8192	2.1943	1.1002	5.2326	6.2774	4.4745	4.8149	3.1456	2.5967	2.5373	3.0991	1.7853	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.710	C1	C2	H8	108.398
C1	C2	H9	108.398	C2	C1	O6	123.779
C2	C1	H7	114.782	C2	C3	C4	112.495
C2	C3	H10	109.076	C2	C3	H11	109.076
C3	C2	H8	110.644	C3	C2	H9	110.644
C3	C4	C5	111.686	C3	C4	H12	109.263
C3	C4	H13	109.263	C4	C3	H10	109.610
C4	C3	H11	109.610	C4	C5	H14	111.023
C4	C5	H15	110.240	C4	C5	H16	110.240
C5	C4	H12	109.597	C5	C4	H13	109.597
O6	C1	H7	121.439	H8	C2	H9	106.885
H10	C3	H11	106.808	H12	C4	H13	107.333
H14	C5	H15	108.489	H14	C5	H16	108.489
H15	C5	H16	108.286

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: QCISD/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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All results from a given calculation for C5H10O (Pentanal)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)