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	hartrees
Energy at 0K	-267.014519
Energy at 298.15K	-267.024890
HF Energy	-266.677643
Nuclear repulsion energy	234.245693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3104	2.34
2	A	3557	3102	3.69
3	A	3553	3098	2.51
4	A	3552	3097	2.89
5	A	3508	3059	4.04
6	A	3411	2974	4.03
7	A	3396	2961	5.11
8	A	3377	2944	2.91
9	A	3375	2943	2.48
10	A	3274	2854	45.99
11	A	1765	1539	23.04
12	A	1744	1521	0.42
13	A	1739	1516	1.00
14	A	1732	1510	0.95
15	A	1729	1508	1.12
16	A	1716	1497	0.24
17	A	1625	1417	0.22
18	A	1620	1412	0.37
19	A	1566	1365	6.77
20	A	1533	1337	5.79
21	A	1490	1299	14.79
22	A	1452	1266	1.76
23	A	1429	1246	5.75
24	A	1329	1159	1.01
25	A	1279	1115	3.99
26	A	1218	1062	2.79
27	A	1159	1011	0.75
28	A	1122	979	4.17
29	A	1084	945	3.66
30	A	1004	875	7.63
31	A	951	829	2.06
32	A	865	754	2.49
33	A	838	731	2.03
34	A	675	588	6.16
35	A	424	369	0.41
36	A	396	345	0.20
37	A	276	241	0.87
38	A	260	227	0.54
39	A	222	193	0.80
40	A	188	164	0.20
41	A	88	77	0.23
42	A	66	58	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.415	-0.726	0.220
C2	-0.070	0.068	0.418
C3	1.088	-0.689	-0.328
C4	2.508	-0.145	0.018
C5	-0.233	1.548	-0.052
O6	-2.476	-0.238	-0.255
H7	-1.349	-1.802	0.544
H8	0.156	0.054	1.506
H9	1.041	-1.762	-0.057
H10	0.924	-0.621	-1.421
H11	3.281	-0.746	-0.491
H12	2.624	0.903	-0.303
H13	2.691	-0.197	1.105
H14	-0.412	1.592	-1.139
H15	-1.093	2.018	0.455
H16	0.670	2.138	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5738	2.5621	3.9707	2.5768	1.2612	1.1258	2.1745	2.6795	2.8587	4.7495	4.3860	4.2331	2.8679	2.7726	3.5424
C2	1.5738		1.5718	2.6177	1.5615	2.5172	2.2686	1.1108	2.1924	2.2010	3.5665	2.9112	2.8574	2.2062	2.2025	2.2118
C3	2.5621	1.5718		1.5598	2.6124	3.5930	2.8172	2.1872	1.1075	1.1072	2.2002	2.2127	2.2061	2.8481	3.5633	2.9022
C4	3.9707	2.6177	1.5598		3.2225	4.9925	4.2306	2.7901	2.1846	2.1927	1.1036	1.1026	1.1036	3.5898	4.2234	2.9356
C5	2.5768	1.5615	2.6124	3.2225		2.8744	3.5806	2.1927	3.5463	2.8134	4.2195	2.9392	3.5959	1.1034	1.1034	1.1026
O6	1.2612	2.5172	3.5930	4.9925	2.8744		2.0870	3.1805	3.8378	3.6142	5.7844	5.2262	5.3432	2.8964	2.7401	3.9660
H7	1.1258	2.2686	2.8172	4.2306	3.5806	2.0870		2.5758	2.4643	3.2281	4.8604	4.8803	4.3830	3.9025	3.8295	4.4421
H8	2.1745	1.1108	2.1872	2.7901	2.1927	3.1805	2.5758		2.5540	3.1001	3.7939	3.1752	2.5785	3.1121	2.5533	2.5240
H9	2.6795	2.1924	1.1075	2.1846	3.5463	3.8378	2.4643	2.5540		1.7822	2.4979	3.1096	2.5541	3.8119	4.3705	3.9245
H10	2.8587	2.2010	1.1072	2.1927	2.8134	3.6142	3.2281	3.1001	1.7822		2.5374	2.5424	3.1120	2.6000	3.8144	3.1985
H11	4.7495	3.5665	2.2002	1.1036	4.2195	5.7844	4.8604	3.7939	2.4979	2.5374		1.7856	1.7883	4.4191	5.2599	3.9476
H12	4.3860	2.9112	2.2127	1.1026	2.9392	5.2262	4.8803	3.1752	3.1096	2.5424	1.7856		1.7881	3.2237	3.9535	2.3607
H13	4.2331	2.8574	2.2061	1.1036	3.5959	5.3432	4.3830	2.5785	2.5541	3.1120	1.7883	1.7881		4.2270	4.4321	3.2243
H14	2.8679	2.2062	2.8481	3.5898	1.1034	2.8964	3.9025	3.1121	3.8119	2.6000	4.4191	3.2237	4.2270		1.7856	1.7899
H15	2.7726	2.2025	3.5633	4.2234	1.1034	2.7401	3.8295	2.5533	4.3705	3.8144	5.2599	3.9535	4.4321	1.7856		1.7884
H16	3.5424	2.2118	2.9022	2.9356	1.1026	3.9660	4.4421	2.5240	3.9245	3.1985	3.9476	2.3607	3.2243	1.7899	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.079	C1	C2	C5	110.540
C1	C2	H8	106.923	C2	C1	O6	124.857
C2	C1	H7	113.308	C2	C3	C4	113.417
C2	C3	H9	108.588	C2	C3	H10	109.258
C2	C5	H14	110.580	C2	C5	H15	110.294
C2	C5	H16	111.064	C3	C2	C5	112.972
C3	C2	H8	108.008	C3	C4	H11	110.215
C3	C4	H12	111.254	C3	C4	H13	110.682
C4	C3	H9	108.791	C4	C3	H10	109.427
C5	C2	H8	109.108	O6	C1	H7	121.834
H9	C3	H10	107.167	H11	C4	H12	108.062
H11	C4	H13	108.238	H12	C4	H13	108.289
H14	C5	H15	108.023	H14	C5	H16	108.460
H15	C5	H16	108.327

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: MP2/STO-3G

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 (2-methylbutyraldehyde)

using model chemistry: MP2/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)