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	hartrees
Energy at 0K	-270.907216
Energy at 298.15K	-270.918085
Nuclear repulsion energy	230.539848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2988	36.55
2	A'	3072	2925	27.78
3	A'	3060	2914	18.85
4	A'	3045	2900	35.85
5	A'	3038	2893	11.37
6	A'	2954	2813	134.77
7	A'	1822	1735	108.24
8	A'	1562	1487	6.36
9	A'	1547	1473	0.45
10	A'	1542	1468	1.33
11	A'	1516	1443	11.19
12	A'	1469	1399	4.55
13	A'	1466	1396	1.61
14	A'	1450	1381	8.38
15	A'	1412	1344	12.41
16	A'	1315	1252	3.50
17	A'	1169	1113	10.08
18	A'	1110	1057	0.84
19	A'	1075	1024	1.42
20	A'	948	903	1.29
21	A'	925	881	9.31
22	A'	702	669	14.06
23	A'	406	387	1.87
24	A'	303	288	4.67
25	A'	145	138	4.98
26	A"	3135	2985	57.35
27	A"	3115	2966	24.82
28	A"	3077	2930	7.86
29	A"	3070	2923	10.33
30	A"	1549	1475	6.40
31	A"	1361	1296	0.18
32	A"	1346	1281	0.12
33	A"	1276	1215	0.04
34	A"	1193	1136	0.08
35	A"	1002	954	0.87
36	A"	881	839	0.05
37	A"	764	728	1.32
38	A"	696	663	2.72
39	A"	255	242	0.00
40	A"	171	163	1.41
41	A"	114	108	1.04
42	A"	77	73	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.818	-2.064	0.000
C2	-0.375	-1.136	0.000
C3	0.000	0.344	0.000
C4	-1.224	1.262	0.000
C5	-0.845	2.744	0.000
O6	1.980	-1.693	0.000
H7	0.578	-3.150	0.000
H8	-0.994	-1.390	0.876
H9	-0.994	-1.390	-0.876
H10	0.627	0.557	-0.877
H11	0.627	0.557	0.877
H12	-1.847	1.041	0.880
H13	-1.847	1.041	-0.880
H14	-1.736	3.385	0.000
H15	-0.248	2.996	-0.886
H16	-0.248	2.996	0.886

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5113	2.5427	3.9025	5.0874	1.2198	1.1122	2.1226	2.1226	2.7702	2.7702	4.1850	4.1850	6.0173	5.2464	5.2464
C2	1.5113		1.5259	2.5435	3.9080	2.4194	2.2286	1.1027	1.1027	2.1534	2.1534	2.7710	2.7710	4.7206	4.2274	4.2274
C3	2.5427	1.5259		1.5300	2.5448	2.8400	3.5413	2.1822	2.1822	1.0989	1.0989	2.1613	2.1613	3.5015	2.8075	2.8075
C4	3.9025	2.5435	1.5300		1.5296	4.3579	4.7659	2.8024	2.8024	2.1661	2.1661	1.1008	1.1008	2.1835	2.1779	2.1779
C5	5.0874	3.9080	2.5448	1.5296		5.2596	6.0636	4.2286	4.2286	2.7784	2.7784	2.1631	2.1631	1.0971	1.0978	1.0978
O6	1.2198	2.4194	2.8400	4.3579	5.2596		2.0219	3.1151	3.1151	2.7673	2.7673	4.7841	4.7841	6.2915	5.2662	5.2662
H7	1.1122	2.2286	3.5413	4.7659	6.0636	2.0219		2.5176	2.5176	3.8096	3.8096	4.9213	4.9213	6.9323	6.2644	6.2644
H8	2.1226	1.1027	2.1822	2.8024	4.2286	3.1151	2.5176		1.7518	3.0810	2.5340	2.5760	3.1176	4.9106	4.7853	4.4490
H9	2.1226	1.1027	2.1822	2.8024	4.2286	3.1151	2.5176	1.7518		2.5340	3.0810	3.1176	2.5760	4.9106	4.4490	4.7853
H10	2.7702	2.1534	1.0989	2.1661	2.7784	2.7673	3.8096	3.0810	2.5340		1.7532	3.0727	2.5210	3.7879	2.5914	3.1343
H11	2.7702	2.1534	1.0989	2.1661	2.7784	2.7673	3.8096	2.5340	3.0810	1.7532		2.5210	3.0727	3.7879	3.1343	2.5914
H12	4.1850	2.7710	2.1613	1.1008	2.1631	4.7841	4.9213	2.5760	3.1176	3.0727	2.5210		1.7603	2.5060	3.0819	2.5253
H13	4.1850	2.7710	2.1613	1.1008	2.1631	4.7841	4.9213	3.1176	2.5760	2.5210	3.0727	1.7603		2.5060	2.5253	3.0819
H14	6.0173	4.7206	3.5015	2.1835	1.0971	6.2915	6.9323	4.9106	4.9106	3.7879	3.7879	2.5060	2.5060		1.7746	1.7746
H15	5.2464	4.2274	2.8075	2.1779	1.0978	5.2662	6.2644	4.7853	4.4490	2.5914	3.1343	3.0819	2.5253	1.7746		1.7730
H16	5.2464	4.2274	2.8075	2.1779	1.0978	5.2662	6.2644	4.4490	4.7853	3.1343	2.5914	2.5253	3.0819	1.7746	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.687	C1	C2	H8	107.555
C1	C2	H9	107.555	C2	C1	O6	124.373
C2	C1	H7	115.471	C2	C3	C4	112.671
C2	C3	H10	109.172	C2	C3	H11	109.172
C3	C2	H8	111.208	C3	C2	H9	111.208
C3	C4	C5	112.555	C3	C4	H12	109.394
C3	C4	H13	109.394	C4	C3	H10	109.881
C4	C3	H11	109.881	C4	C5	H14	111.386
C4	C5	H15	110.902	C4	C5	H16	110.902
C5	C4	H12	109.561	C5	C4	H13	109.561
O6	C1	H7	120.156	H8	C2	H9	105.178
H10	C3	H11	105.828	H12	C4	H13	106.174
H14	C5	H15	107.898	H14	C5	H16	107.898
H15	C5	H16	107.703

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: QCISD/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 (Pentanal)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)