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	hartrees
Energy at 0K	-270.489984
Energy at 298.15K	-270.500679
HF Energy	-269.928451
Nuclear repulsion energy	226.150889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3004	50.49
2	A'	3041	2928	36.57
3	A'	3018	2907	18.49
4	A'	3014	2903	52.69
5	A'	3006	2895	57.70
6	A'	2974	2864	104.09
7	A'	1590	1531	52.77
8	A'	1546	1489	10.81
9	A'	1533	1476	3.72
10	A'	1527	1471	0.69
11	A'	1502	1447	22.84
12	A'	1458	1405	5.84
13	A'	1433	1380	3.54
14	A'	1419	1366	2.82
15	A'	1398	1346	7.78
16	A'	1315	1267	11.64
17	A'	1146	1104	14.79
18	A'	1088	1048	0.40
19	A'	1046	1008	1.18
20	A'	922	888	0.24
21	A'	895	862	8.64
22	A'	671	646	11.30
23	A'	393	378	1.94
24	A'	287	277	4.07
25	A'	137	132	5.71
26	A"	3119	3004	94.14
27	A"	3103	2988	25.09
28	A"	3067	2953	8.79
29	A"	3052	2939	13.14
30	A"	1541	1484	8.93
31	A"	1342	1293	0.20
32	A"	1330	1281	0.02
33	A"	1273	1226	0.10
34	A"	1183	1139	1.06
35	A"	995	958	0.47
36	A"	881	849	0.58
37	A"	775	746	1.66
38	A"	699	673	6.62
39	A"	229	220	0.00
40	A"	153	147	2.37
41	A"	104	100	1.22
42	A"	71	68	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.856	-2.095	0.000
C2	-0.359	-1.155	0.000
C3	0.000	0.360	0.000
C4	-1.274	1.261	0.000
C5	-0.918	2.781	0.000
O6	2.064	-1.704	0.000
H7	0.625	-3.184	0.000
H8	-0.977	-1.407	0.888
H9	-0.977	-1.407	-0.888
H10	0.619	0.589	-0.889
H11	0.619	0.589	0.889
H12	-1.888	1.024	0.892
H13	-1.888	1.024	-0.892
H14	-1.831	3.405	0.000
H15	-0.322	3.040	-0.895
H16	-0.322	3.040	0.895

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5354	2.5993	3.9747	5.1890	1.2702	1.1133	2.1497	2.1497	2.8373	2.8373	4.2489	4.2489	6.1208	5.3442	5.3442
C2	1.5354		1.5566	2.5839	3.9762	2.4839	2.2550	1.1111	1.1111	2.1884	2.1884	2.8081	2.8081	4.7917	4.2901	4.2901
C3	2.5993	1.5566		1.5606	2.5901	2.9183	3.5985	2.2054	2.2054	1.1074	1.1074	2.1916	2.1916	3.5532	2.8446	2.8446
C4	3.9747	2.5839	1.5606		1.5611	4.4643	4.8341	2.8276	2.8276	2.1967	2.1967	1.1091	1.1091	2.2147	2.2069	2.2069
C5	5.1890	3.9762	2.5901	1.5611		5.3860	6.1621	4.2818	4.2818	2.8214	2.8214	2.1965	2.1965	1.1053	1.1057	1.1057
O6	1.2702	2.4839	2.9183	4.4643	5.3860		2.0645	3.1821	3.1821	2.8519	2.8519	4.8843	4.8843	6.4238	5.3853	5.3853
H7	1.1133	2.2550	3.5985	4.8341	6.1621	2.0645		2.5525	2.5525	3.8766	3.8766	4.9824	4.9824	7.0318	6.3596	6.3596
H8	2.1497	1.1111	2.2054	2.8276	4.2818	3.1821	2.5525		1.7758	3.1129	2.5561	2.5962	3.1480	4.9668	4.8358	4.4952
H9	2.1497	1.1111	2.2054	2.8276	4.2818	3.1821	2.5525	1.7758		2.5561	3.1129	3.1480	2.5962	4.9668	4.4952	4.8358
H10	2.8373	2.1884	1.1074	2.1967	2.8214	2.8519	3.8766	3.1129	2.5561		1.7776	3.1063	2.5449	3.8369	2.6260	3.1745
H11	2.8373	2.1884	1.1074	2.1967	2.8214	2.8519	3.8766	2.5561	3.1129	1.7776		2.5449	3.1063	3.8369	3.1745	2.6260
H12	4.2489	2.8081	2.1916	1.1091	2.1965	4.8843	4.9824	2.5962	3.1480	3.1063	2.5449		1.7849	2.5428	3.1160	2.5525
H13	4.2489	2.8081	2.1916	1.1091	2.1965	4.8843	4.9824	3.1480	2.5962	2.5449	3.1063	1.7849		2.5428	2.5525	3.1160
H14	6.1208	4.7917	3.5532	2.2147	1.1053	6.4238	7.0318	4.9668	4.9668	3.8369	3.8369	2.5428	2.5428		1.7913	1.7913
H15	5.3442	4.2901	2.8446	2.2069	1.1057	5.3853	6.3596	4.8358	4.4952	2.6260	3.1745	3.1160	2.5525	1.7913		1.7898
H16	5.3442	4.2901	2.8446	2.2069	1.1057	5.3853	6.3596	4.4952	4.8358	3.1745	2.6260	2.5525	3.1160	1.7913	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.419	C1	C2	H8	107.557
C1	C2	H9	107.557	C2	C1	O6	124.316
C2	C1	H7	115.800	C2	C3	C4	111.980
C2	C3	H10	109.309	C2	C3	H11	109.309
C3	C2	H8	110.412	C3	C2	H9	110.412
C3	C4	C5	112.140	C3	C4	H12	109.184
C3	C4	H13	109.184	C4	C3	H10	109.674
C4	C3	H11	109.674	C4	C5	H14	111.166
C4	C5	H15	110.528	C4	C5	H16	110.528
C5	C4	H12	109.524	C5	C4	H13	109.524
O6	C1	H7	119.884	H8	C2	H9	106.096
H10	C3	H11	106.755	H12	C4	H13	107.156
H14	C5	H15	108.229	H14	C5	H16	108.229
H15	C5	H16	108.059

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)