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	hartrees
Energy at 0K	-270.495218
Energy at 298.15K	-270.505915
HF Energy	-269.929525
Nuclear repulsion energy	226.196758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3010	49.86
2	A'	3039	2934	36.18
3	A'	3017	2912	17.15
4	A'	3013	2909	53.04
5	A'	3004	2900	55.56
6	A'	2971	2868	104.98
7	A'	1589	1534	53.14
8	A'	1546	1492	10.70
9	A'	1533	1479	3.85
10	A'	1527	1474	0.68
11	A'	1502	1450	22.93
12	A'	1458	1408	5.83
13	A'	1432	1382	3.57
14	A'	1418	1369	2.95
15	A'	1398	1349	7.78
16	A'	1314	1269	11.62
17	A'	1146	1106	14.87
18	A'	1088	1051	0.41
19	A'	1046	1010	1.18
20	A'	922	890	0.24
21	A'	895	864	8.72
22	A'	671	647	11.29
23	A'	392	379	1.93
24	A'	287	277	4.06
25	A'	137	132	5.70
26	A"	3118	3010	91.45
27	A"	3101	2994	25.66
28	A"	3065	2959	8.63
29	A"	3050	2944	12.78
30	A"	1541	1488	8.95
31	A"	1342	1295	0.20
32	A"	1330	1284	0.02
33	A"	1273	1228	0.10
34	A"	1183	1142	1.07
35	A"	995	960	0.48
36	A"	881	851	0.58
37	A"	774	748	1.69
38	A"	699	674	6.63
39	A"	229	221	0.00
40	A"	153	148	2.36
41	A"	104	101	1.23
42	A"	71	69	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.855	-2.095	0.000
C2	-0.359	-1.155	0.000
C3	0.000	0.359	0.000
C4	-1.273	1.261	0.000
C5	-0.917	2.781	0.000
O6	2.063	-1.704	0.000
H7	0.624	-3.184	0.000
H8	-0.978	-1.406	0.888
H9	-0.978	-1.406	-0.888
H10	0.619	0.589	-0.889
H11	0.619	0.589	0.889
H12	-1.887	1.025	0.892
H13	-1.887	1.025	-0.892
H14	-1.829	3.405	0.000
H15	-0.321	3.039	-0.895
H16	-0.321	3.039	0.895

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5353	2.5987	3.9737	5.1874	1.2700	1.1134	2.1496	2.1496	2.8366	2.8366	4.2480	4.2480	6.1192	5.3423	5.3423
C2	1.5353		1.5561	2.5830	3.9748	2.4836	2.2552	1.1110	1.1110	2.1880	2.1880	2.8073	2.8073	4.7904	4.2885	4.2885
C3	2.5987	1.5561		1.5601	2.5892	2.9174	3.5981	2.2050	2.2050	1.1073	1.1073	2.1911	2.1911	3.5523	2.8435	2.8435
C4	3.9737	2.5830	1.5601		1.5607	4.4631	4.8334	2.8269	2.8269	2.1962	2.1962	1.1090	1.1090	2.2143	2.2064	2.2064
C5	5.1874	3.9748	2.5892	1.5607		5.3840	6.1608	4.2807	4.2807	2.8204	2.8204	2.1961	2.1961	1.1052	1.1057	1.1057
O6	1.2700	2.4836	2.9174	4.4631	5.3840		2.0643	3.1818	3.1818	2.8510	2.8510	4.8830	4.8830	6.4219	5.3831	5.3831
H7	1.1134	2.2552	3.5981	4.8334	6.1608	2.0643		2.5528	2.5528	3.8761	3.8761	4.9818	4.9818	7.0307	6.3580	6.3580
H8	2.1496	1.1110	2.2050	2.8269	4.2807	3.1818	2.5528		1.7758	3.1126	2.5557	2.5954	3.1473	4.9656	4.8345	4.4938
H9	2.1496	1.1110	2.2050	2.8269	4.2807	3.1818	2.5528	1.7758		2.5557	3.1126	3.1473	2.5954	4.9656	4.4938	4.8345
H10	2.8366	2.1880	1.1073	2.1962	2.8204	2.8510	3.8761	3.1126	2.5557		1.7776	3.1059	2.5443	3.8359	2.6248	3.1735
H11	2.8366	2.1880	1.1073	2.1962	2.8204	2.8510	3.8761	2.5557	3.1126	1.7776		2.5443	3.1059	3.8359	3.1735	2.6248
H12	4.2480	2.8073	2.1911	1.1090	2.1961	4.8830	4.9818	2.5954	3.1473	3.1059	2.5443		1.7849	2.5426	3.1156	2.5519
H13	4.2480	2.8073	2.1911	1.1090	2.1961	4.8830	4.9818	3.1473	2.5954	2.5443	3.1059	1.7849		2.5426	2.5519	3.1156
H14	6.1192	4.7904	3.5523	2.2143	1.1052	6.4219	7.0307	4.9656	4.9656	3.8359	3.8359	2.5426	2.5426		1.7912	1.7912
H15	5.3423	4.2885	2.8435	2.2064	1.1057	5.3831	6.3580	4.8345	4.4938	2.6248	3.1735	3.1156	2.5519	1.7912		1.7897
H16	5.3423	4.2885	2.8435	2.2064	1.1057	5.3831	6.3580	4.4938	4.8345	3.1735	2.6248	2.5519	3.1156	1.7912	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.403	C1	C2	H8	107.557
C1	C2	H9	107.557	C2	C1	O6	124.309
C2	C1	H7	115.819	C2	C3	C4	111.971
C2	C3	H10	109.308	C2	C3	H11	109.308
C3	C2	H8	110.417	C3	C2	H9	110.417
C3	C4	C5	112.123	C3	C4	H12	109.182
C3	C4	H13	109.182	C4	C3	H10	109.675
C4	C3	H11	109.675	C4	C5	H14	111.168
C4	C5	H15	110.520	C4	C5	H16	110.520
C5	C4	H12	109.529	C5	C4	H13	109.529
O6	C1	H7	119.872	H8	C2	H9	106.103
H10	C3	H11	106.765	H12	C4	H13	107.166
H14	C5	H15	108.232	H14	C5	H16	108.232
H15	C5	H16	108.066

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)