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	hartrees
Energy at 0K	-271.479542
Energy at 298.15K	-271.490240
HF Energy	-271.479542
Nuclear repulsion energy	239.986400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3039	15.17
2	A	3149	3028	21.49
3	A	3142	3021	27.54
4	A	3134	3014	33.64
5	A	3086	2967	17.61
6	A	3066	2948	14.58
7	A	3053	2935	24.62
8	A	3042	2925	27.01
9	A	3000	2885	17.29
10	A	2892	2781	112.10
11	A	1829	1759	203.49
12	A	1480	1424	3.77
13	A	1476	1419	12.37
14	A	1470	1413	5.70
15	A	1463	1407	9.10
16	A	1458	1402	1.25
17	A	1415	1360	8.56
18	A	1394	1341	4.75
19	A	1388	1335	3.42
20	A	1359	1307	2.85
21	A	1350	1298	2.30
22	A	1295	1246	2.61
23	A	1255	1207	0.68
24	A	1187	1141	2.25
25	A	1171	1126	2.61
26	A	1117	1074	1.31
27	A	1057	1017	0.41
28	A	1018	979	13.79
29	A	966	929	7.42
30	A	938	902	11.41
31	A	915	880	11.06
32	A	800	769	6.06
33	A	773	744	2.77
34	A	658	633	7.49
35	A	404	388	0.84
36	A	389	374	0.83
37	A	282	271	5.34
38	A	265	255	0.48
39	A	225	216	2.51
40	A	188	181	0.48
41	A	91	88	2.94
42	A	74	71	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.697	0.207
C2	-0.086	0.081	0.385
C3	1.054	-0.679	-0.312
C4	2.442	-0.150	0.023
C5	-0.228	1.529	-0.052
O6	-2.399	-0.255	-0.237
H7	-1.307	-1.769	0.525
H8	0.116	0.036	1.473
H9	0.997	-1.743	-0.032
H10	0.891	-0.636	-1.401
H11	3.217	-0.760	-0.459
H12	2.579	0.885	-0.318
H13	2.622	-0.174	1.108
H14	-0.390	1.591	-1.137
H15	-1.090	2.001	0.434
H16	0.670	2.107	0.198

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5087	2.4759	3.8522	2.5138	1.2076	1.1192	2.0829	2.5958	2.7725	4.6328	4.2834	4.1222	2.8279	2.7222	3.4653
C2	1.5087		1.5369	2.5642	1.5194	2.4183	2.2203	1.1077	2.1613	2.1578	3.5116	2.8711	2.8144	2.1653	2.1677	2.1705
C3	2.4759	1.5369		1.5228	2.5661	3.4797	2.7318	2.1393	1.1015	1.1015	2.1700	2.1843	2.1747	2.8137	3.5122	2.8577
C4	3.8522	2.5642	1.5228		3.1547	4.8491	4.1142	2.7466	2.1514	2.1611	1.0980	1.0978	1.0997	3.5206	4.1555	2.8743
C5	2.5138	1.5194	2.5661	3.1547		2.8161	3.5173	2.1616	3.4935	2.7854	4.1563	2.8922	3.5166	1.0983	1.0965	1.0967
O6	1.2076	2.4183	3.4797	4.8491	2.8161		2.0159	3.0553	3.7132	3.5105	5.6435	5.1075	5.1983	2.8732	2.6939	3.8968
H7	1.1192	2.2203	2.7318	4.1142	3.5173	2.0159		2.4862	2.3706	3.1339	4.7388	4.7804	4.2799	3.8588	3.7774	4.3625
H8	2.0829	1.1077	2.1393	2.7466	2.1616	3.0553	2.4862		2.4909	3.0511	3.7390	3.1608	2.5405	3.0796	2.5289	2.4934
H9	2.5958	2.1613	1.1015	2.1514	3.4935	3.7132	2.3706	2.4909		1.7631	2.4654	3.0802	2.5298	3.7759	4.3116	3.8700
H10	2.7725	2.1578	1.1015	2.1611	2.7854	3.5105	3.1339	3.0511	1.7631		2.5133	2.5173	3.0826	2.5828	3.7745	3.1827
H11	4.6328	3.5116	2.1700	1.0980	4.1563	5.6435	4.7388	3.7390	2.4654	2.5133		1.7698	1.7751	4.3589	5.1935	3.8907
H12	4.2834	2.8711	2.1843	1.0978	2.8922	5.1075	4.7804	3.1608	3.0802	2.5173	1.7698		1.7761	3.1598	3.9078	2.3246
H13	4.1222	2.8144	2.1747	1.0997	3.5166	5.1983	4.2799	2.5405	2.5298	3.0826	1.7751	1.7761		4.1501	4.3543	3.1365
H14	2.8279	2.1653	2.8137	3.5206	1.0983	2.8732	3.8588	3.0796	3.7759	2.5828	4.3589	3.1598	4.1501		1.7681	1.7809
H15	2.7222	2.1677	3.5122	4.1555	1.0965	2.6939	3.7774	2.5289	4.3116	3.7745	5.1935	3.9078	4.3543	1.7681		1.7784
H16	3.4653	2.1705	2.8577	2.8743	1.0967	3.8968	4.3625	2.4934	3.8700	3.1827	3.8907	2.3246	3.1365	1.7809	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.766	C1	C2	C5	112.232
C1	C2	H8	104.473	C2	C1	O6	125.460
C2	C1	H7	114.509	C2	C3	C4	113.864
C2	C3	H9	108.881	C2	C3	H10	108.613
C2	C5	H14	110.586	C2	C5	H15	110.886
C2	C5	H16	111.098	C3	C2	C5	114.196
C3	C2	H8	106.854	C3	C4	H11	110.743
C3	C4	H12	111.894	C3	C4	H13	111.015
C4	C3	H9	109.065	C4	C3	H10	109.827
C5	C2	H8	109.740	O6	C1	H7	120.031
H9	C3	H10	106.314	H11	C4	H12	107.408
H11	C4	H13	107.747	H12	C4	H13	107.853
H14	C5	H15	107.334	H14	C5	H16	108.452
H15	C5	H16	108.361

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	1.053
2	C	-0.459
3	C	0.773
4	C	0.425
5	C	0.686
6	O	-0.568
7	H	-0.232
8	H	-0.255
9	H	-0.367
10	H	-0.239
11	H	-0.143
12	H	-0.154
13	H	-0.125
14	H	-0.087
15	H	-0.147
16	H	-0.162

	x	y	z	Total
	2.784	-0.466	0.851	2.948
CHELPG
AIM
ESP

	x	y	z
x	11.421	-0.180	0.281
y	-0.180	9.807	-0.239
z	0.281	-0.239	8.355

<r²>	203.632
(<r²>)^1/2	14.270

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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