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	hartrees
Energy at 0K	-270.970322
Energy at 298.15K	-270.981155
HF Energy	-270.038358
Nuclear repulsion energy	240.334112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3038	16.60
2	A	3226	3030	22.73
3	A	3222	3026	24.06
4	A	3211	3016	29.04
5	A	3158	2966	19.67
6	A	3129	2939	16.43
7	A	3120	2930	23.97
8	A	3104	2915	28.74
9	A	3072	2885	18.98
10	A	2995	2813	102.71
11	A	1758	1651	131.50
12	A	1556	1461	4.00
13	A	1547	1453	9.21
14	A	1541	1447	9.91
15	A	1538	1444	6.75
16	A	1526	1434	0.31
17	A	1465	1376	7.83
18	A	1458	1370	3.15
19	A	1439	1352	2.48
20	A	1412	1326	5.24
21	A	1392	1307	1.45
22	A	1340	1258	2.53
23	A	1303	1224	1.09
24	A	1227	1153	1.36
25	A	1196	1123	2.62
26	A	1144	1074	2.36
27	A	1080	1014	0.13
28	A	1047	983	11.53
29	A	999	938	6.42
30	A	959	900	5.89
31	A	938	881	12.89
32	A	813	764	4.70
33	A	798	749	1.80
34	A	672	631	7.79
35	A	415	390	0.77
36	A	391	367	0.57
37	A	300	281	3.91
38	A	267	251	0.66
39	A	241	226	3.25
40	A	208	195	0.45
41	A	93	87	2.23
42	A	73	69	5.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.688	0.238
C2	-0.082	0.080	0.415
C3	1.040	-0.692	-0.298
C4	2.433	-0.147	-0.007
C5	-0.219	1.523	-0.042
O6	-2.384	-0.249	-0.286
H7	-1.343	-1.730	0.608
H8	0.136	0.048	1.492
H9	0.997	-1.742	0.005
H10	0.849	-0.667	-1.374
H11	3.194	-0.765	-0.482
H12	2.552	0.868	-0.381
H13	2.628	-0.139	1.065
H14	-0.372	1.567	-1.119
H15	-1.075	1.998	0.431
H16	0.672	2.096	0.205

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5073	2.4654	3.8462	2.5072	1.2261	1.1058	2.0904	2.5985	2.7399	4.6178	4.2611	4.1159	2.8140	2.7083	3.4507
C2	1.5073		1.5369	2.5605	1.5202	2.4292	2.2146	1.0985	2.1565	2.1508	3.5000	2.8618	2.7949	2.1570	2.1599	2.1624
C3	2.4654	1.5369		1.5243	2.5604	3.4524	2.7527	2.1367	1.0931	1.0933	2.1634	2.1739	2.1646	2.7881	3.4985	2.8563
C4	3.8462	2.5605	1.5243		3.1342	4.8266	4.1411	2.7499	2.1460	2.1564	1.0889	1.0878	1.0901	3.4710	4.1356	2.8592
C5	2.5072	1.5202	2.5604	3.1342		2.8087	3.5029	2.1576	3.4840	2.7770	4.1322	2.8668	3.4771	1.0893	1.0878	1.0876
O6	1.2261	2.4292	3.4524	4.8266	2.8087		2.0190	3.0984	3.7076	3.4364	5.6054	5.0614	5.1921	2.8353	2.6971	3.8833
H7	1.1058	2.2146	2.7527	4.1411	3.5029	2.0190		2.4757	2.4172	3.1404	4.7652	4.7852	4.3024	3.8469	3.7414	4.3429
H8	2.0904	1.0985	2.1367	2.7499	2.1576	3.0984	2.4757		2.4806	3.0381	3.7291	3.1645	2.5348	3.0636	2.5287	2.4773
H9	2.5985	2.1565	1.0931	2.1460	3.4840	3.7076	2.4172	2.4806		1.7539	2.4529	3.0617	2.5204	3.7534	4.2964	3.8560
H10	2.7399	2.1508	1.0933	2.1564	2.7770	3.4364	3.1404	3.0381	1.7539		2.5113	2.4987	3.0651	2.5592	3.7501	3.1873
H11	4.6178	3.5000	2.1634	1.0889	4.1322	5.6054	4.7652	3.7291	2.4529	2.5113		1.7575	1.7625	4.3088	5.1666	3.8747
H12	4.2611	2.8618	2.1739	1.0878	2.8668	5.0614	4.7852	3.1645	3.0617	2.4987	1.7575		1.7637	3.0960	3.8847	2.3199
H13	4.1159	2.7949	2.1646	1.0901	3.4771	5.1921	4.3024	2.5348	2.5204	3.0651	1.7625	1.7637		4.0847	4.3219	3.0912
H14	2.8140	2.1570	2.7881	3.4710	1.0893	2.8353	3.8469	3.0636	3.7534	2.5592	4.3088	3.0960	4.0847		1.7562	1.7680
H15	2.7083	2.1599	3.4985	4.1356	1.0878	2.6971	3.7414	2.5287	4.2964	3.7501	5.1666	3.8847	4.3219	1.7562		1.7651
H16	3.4507	2.1624	2.8563	2.8592	1.0876	3.8833	4.3429	2.4773	3.8560	3.1873	3.8747	2.3199	3.0912	1.7680	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.160	C1	C2	C5	111.815
C1	C2	H8	105.610	C2	C1	O6	125.109
C2	C1	H7	115.016	C2	C3	C4	113.527
C2	C3	H9	108.993	C2	C3	H10	108.535
C2	C5	H14	110.413	C2	C5	H15	110.737
C2	C5	H16	110.949	C3	C2	C5	113.758
C3	C2	H8	107.163	C3	C4	H11	110.656
C3	C4	H12	111.564	C3	C4	H13	110.682
C4	C3	H9	109.039	C4	C3	H10	109.839
C5	C2	H8	109.913	O6	C1	H7	119.866
H9	C3	H10	106.679	H11	C4	H12	107.688
H11	C4	H13	107.965	H12	C4	H13	108.149
H14	C5	H15	107.551	H14	C5	H16	108.619
H15	C5	H16	108.470

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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