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	hartrees
Energy at 0K	-270.408252
Energy at 298.15K	-270.418818
HF Energy	-270.408252
Nuclear repulsion energy	242.171352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3035	6.45
2	A	3052	3019	19.50
3	A	3051	3017	4.66
4	A	3039	3006	20.98
5	A	2982	2949	11.89
6	A	2975	2943	11.78
7	A	2965	2933	20.30
8	A	2942	2910	17.46
9	A	2887	2855	12.54
10	A	2749	2719	123.02
11	A	1802	1782	180.98
12	A	1429	1414	7.11
13	A	1420	1405	15.12
14	A	1416	1401	9.96
15	A	1409	1393	11.84
16	A	1400	1385	3.63
17	A	1359	1344	7.55
18	A	1343	1328	9.52
19	A	1333	1318	5.89
20	A	1312	1298	8.29
21	A	1302	1288	1.79
22	A	1246	1233	4.95
23	A	1207	1194	2.86
24	A	1153	1140	3.48
25	A	1143	1130	0.71
26	A	1089	1077	0.58
27	A	1039	1027	0.16
28	A	991	980	17.94
29	A	935	924	10.19
30	A	918	908	26.16
31	A	887	877	2.87
32	A	794	785	4.97
33	A	753	745	4.77
34	A	641	634	5.35
35	A	392	388	0.98
36	A	386	382	0.86
37	A	274	271	5.22
38	A	262	259	0.70
39	A	225	222	2.40
40	A	175	173	0.64
41	A	93	92	1.55
42	A	77	76	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.346	-0.697	0.188
C2	-0.081	0.068	0.373
C3	1.050	-0.673	-0.317
C4	2.411	-0.135	0.035
C5	-0.226	1.499	-0.056
O6	-2.384	-0.233	-0.206
H7	-1.262	-1.791	0.442
H8	0.123	0.012	1.465
H9	0.989	-1.745	-0.056
H10	0.888	-0.615	-1.408
H11	3.211	-0.698	-0.464
H12	2.517	0.919	-0.260
H13	2.587	-0.193	1.121
H14	-0.380	1.553	-1.144
H15	-1.105	1.963	0.412
H16	0.664	2.089	0.198

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4896	2.4490	3.8017	2.4765	1.2032	1.1268	2.0713	2.5710	2.7472	4.6034	4.2113	4.0738	2.7876	2.6798	3.4354
C2	1.4896		1.5185	2.5229	1.5004	2.3933	2.2039	1.1123	2.1484	2.1395	3.4823	2.8064	2.7836	2.1437	2.1537	2.1612
C3	2.4490	1.5185		1.5051	2.5328	3.4639	2.6783	2.1223	1.1043	1.1043	2.1660	2.1658	2.1589	2.7721	3.4819	2.8365
C4	3.8017	2.5229	1.5051		3.1034	4.8016	4.0497	2.7016	2.1497	2.1517	1.0986	1.0997	1.1011	3.4678	4.1110	2.8326
C5	2.4765	1.5004	2.5328	3.1034		2.7705	3.4850	2.1553	3.4635	2.7452	4.0997	2.8114	3.4873	1.1006	1.0981	1.0980
O6	1.2032	2.3933	3.4639	4.8016	2.7705		2.0266	3.0227	3.6992	3.5068	5.6200	5.0347	5.1454	2.8437	2.6151	3.8528
H7	1.1268	2.2039	2.6783	4.0497	3.4850	2.0266		2.4932	2.3061	3.0713	4.6932	4.7035	4.2233	3.8052	3.7575	4.3392
H8	2.0713	1.1123	2.1223	2.7016	2.1553	3.0227	2.4932		2.4794	3.0382	3.7094	3.0872	2.4967	3.0717	2.5343	2.4928
H9	2.5710	2.1484	1.1043	2.1497	3.4635	3.6992	2.3061	2.4794		1.7650	2.4898	3.0776	2.5194	3.7324	4.2833	3.8559
H10	2.7472	2.1395	1.1043	2.1517	2.7452	3.5068	3.0713	3.0382	1.7650		2.5083	2.5141	3.0752	2.5248	3.7318	3.1524
H11	4.6034	3.4823	2.1660	1.0986	4.0997	5.6200	4.6932	3.7094	2.4898	2.5083		1.7715	1.7763	4.2919	5.1452	3.8332
H12	4.2113	2.8064	2.1658	1.0997	2.8114	5.0347	4.7035	3.0872	3.0776	2.5141	1.7715		1.7742	3.0940	3.8287	2.2389
H13	4.0738	2.7836	2.1589	1.1011	3.4873	5.1454	4.2233	2.4967	2.5194	3.0752	1.7763	1.7742		4.1206	4.3336	3.1237
H14	2.7876	2.1437	2.7721	3.4678	1.1006	2.8437	3.8052	3.0717	3.7324	2.5248	4.2919	3.0940	4.1206		1.7652	1.7826
H15	2.6798	2.1537	3.4819	4.1110	1.0981	2.6151	3.7575	2.5343	4.2833	3.7318	5.1452	3.8287	4.3336	1.7652		1.7862
H16	3.4354	2.1612	2.8365	2.8326	1.0980	3.8528	4.3392	2.4928	3.8559	3.1524	3.8332	2.2389	3.1237	1.7826	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.993	C1	C2	C5	111.839
C1	C2	H8	104.580	C2	C1	O6	125.102
C2	C1	H7	114.061	C2	C3	C4	113.106
C2	C3	H9	108.963	C2	C3	H10	108.287
C2	C5	H14	110.062	C2	C5	H15	111.013
C2	C5	H16	111.614	C3	C2	C5	114.064
C3	C2	H8	106.529	C3	C4	H11	111.632
C3	C4	H12	111.548	C3	C4	H13	110.915
C4	C3	H9	109.983	C4	C3	H10	110.151
C5	C2	H8	110.280	O6	C1	H7	120.833
H9	C3	H10	106.094	H11	C4	H12	107.379
H11	C4	H13	107.713	H12	C4	H13	107.447
H14	C5	H15	106.805	H14	C5	H16	108.341
H15	C5	H16	108.850

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

using model chemistry: LSDA/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.053
2	C	-0.084
3	C	-0.215
4	C	-0.354
5	C	-0.355
6	O	-0.195
7	H	0.056
8	H	0.133
9	H	0.113
10	H	0.124
11	H	0.126
12	H	0.120
13	H	0.114
14	H	0.122
15	H	0.130
16	H	0.115

	x	y	z	Total
	2.639	-0.405	0.708	2.762
CHELPG
AIM
ESP

	x	y	z
x	11.272	-0.232	0.225
y	-0.232	9.806	-0.238
z	0.225	-0.238	8.159

<r²>	199.751
(<r²>)^1/2	14.133

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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