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	hartrees
Energy at 0K	-271.686656
Energy at 298.15K	-271.697386
HF Energy	-271.686656
Nuclear repulsion energy	241.031945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3028	20.88
2	A	3147	3017	27.87
3	A	3139	3009	40.58
4	A	3132	3002	43.89
5	A	3083	2955	20.70
6	A	3074	2947	16.87
7	A	3060	2934	26.54
8	A	3046	2920	34.19
9	A	3007	2882	19.88
10	A	2891	2771	137.48
11	A	1854	1778	188.41
12	A	1526	1463	2.75
13	A	1521	1458	15.74
14	A	1514	1452	8.68
15	A	1511	1448	10.15
16	A	1498	1436	0.05
17	A	1442	1382	10.94
18	A	1426	1367	3.00
19	A	1420	1361	5.88
20	A	1383	1326	4.36
21	A	1369	1312	2.04
22	A	1319	1265	2.71
23	A	1279	1226	0.70
24	A	1199	1149	1.97
25	A	1179	1130	3.49
26	A	1129	1082	2.48
27	A	1062	1018	0.16
28	A	1024	981	12.99
29	A	981	940	8.81
30	A	945	906	8.66
31	A	917	879	13.17
32	A	801	768	7.04
33	A	781	749	2.91
34	A	664	636	7.82
35	A	402	385	0.77
36	A	387	371	0.74
37	A	298	286	5.44
38	A	257	246	0.39
39	A	220	211	2.51
40	A	198	190	0.64
41	A	100	96	3.25
42	A	77	74	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.368	-0.696	0.203
C2	-0.085	0.072	0.394
C3	1.054	-0.686	-0.299
C4	2.435	-0.135	0.013
C5	-0.232	1.514	-0.051
O6	-2.385	-0.242	-0.242
H7	-1.318	-1.765	0.506
H8	0.115	0.034	1.475
H9	1.013	-1.739	-0.002
H10	0.883	-0.668	-1.380
H11	3.212	-0.745	-0.449
H12	2.561	0.883	-0.357
H13	2.621	-0.122	1.089
H14	-0.370	1.572	-1.131
H15	-1.106	1.974	0.408
H16	0.644	2.105	0.214

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5072	2.4728	3.8482	2.4973	1.1993	1.1123	2.0860	2.6066	2.7511	4.6256	4.2706	4.1259	2.8138	2.6902	3.4485
C2	1.5072		1.5334	2.5567	1.5159	2.4067	2.2155	1.1003	2.1543	2.1518	3.4993	2.8672	2.8004	2.1579	2.1586	2.1673
C3	2.4728	1.5334		1.5194	2.5601	3.4676	2.7272	2.1323	1.0946	1.0943	2.1640	2.1764	2.1681	2.7959	3.4985	2.8676
C4	3.8482	2.5567	1.5194		3.1359	4.8276	4.1214	2.7471	2.1440	2.1523	1.0904	1.0902	1.0920	3.4767	4.1401	2.8752
C5	2.4973	1.5159	2.5601	3.1359		2.7847	3.4986	2.1537	3.4830	2.7876	4.1376	2.8795	3.4804	1.0910	1.0889	1.0894
O6	1.1993	2.4067	3.4676	4.8276	2.7847		2.0039	3.0455	3.7201	3.4863	5.6229	5.0733	5.1810	2.8534	2.6393	3.8587
H7	1.1123	2.2155	2.7272	4.1214	3.4986	2.0039		2.4965	2.3855	3.0985	4.7403	4.7752	4.3079	3.8358	3.7461	4.3490
H8	2.0860	1.1003	2.1323	2.7471	2.1537	3.0455	2.4965		2.4762	3.0385	3.7277	3.1713	2.5400	3.0650	2.5288	2.4818
H9	2.6066	2.1543	1.0946	2.1440	3.4830	3.7201	2.3855	2.4762		1.7492	2.4543	3.0655	2.5285	3.7611	4.2943	3.8679
H10	2.7511	2.1518	1.0943	2.1523	2.7876	3.4863	3.0985	3.0385	1.7492		2.5093	2.5037	3.0681	2.5785	3.7591	3.2079
H11	4.6256	3.4993	2.1640	1.0904	4.1376	5.6229	4.7403	3.7277	2.4543	2.5093		1.7558	1.7610	4.3199	5.1739	3.8935
H12	4.2706	2.8672	2.1764	1.0902	2.8795	5.0733	4.7752	3.1713	3.0655	2.5037	1.7558		1.7616	3.1086	3.9014	2.3443
H13	4.1259	2.8004	2.1681	1.0920	3.4804	5.1810	4.3079	2.5400	2.5285	3.0681	1.7610	1.7616		4.0918	4.3299	3.1041
H14	2.8138	2.1579	2.7959	3.4767	1.0910	2.8534	3.8358	3.0650	3.7611	2.5785	4.3199	3.1086	4.0918		1.7527	1.7670
H15	2.6902	2.1586	3.4985	4.1401	1.0889	2.6393	3.7461	2.5288	4.2943	3.7591	5.1739	3.9014	4.3299	1.7527		1.7654
H16	3.4485	2.1673	2.8676	2.8752	1.0894	3.8587	4.3490	2.4818	3.8679	3.2079	3.8935	2.3443	3.1041	1.7670	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.825	C1	C2	C5	111.398
C1	C2	H8	105.187	C2	C1	O6	125.174
C2	C1	H7	114.675	C2	C3	C4	113.756
C2	C3	H9	108.976	C2	C3	H10	108.797
C2	C5	H14	110.690	C2	C5	H15	110.869
C2	C5	H16	111.538	C3	C2	C5	114.190
C3	C2	H8	106.965	C3	C4	H11	110.959
C3	C4	H12	111.976	C3	C4	H13	111.191
C4	C3	H9	109.129	C4	C3	H10	109.804
C5	C2	H8	109.800	O6	C1	H7	120.150
H9	C3	H10	106.094	H11	C4	H12	107.259
H11	C4	H13	107.584	H12	C4	H13	107.661
H14	C5	H15	107.029	H14	C5	H16	108.275
H15	C5	H16	108.281

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

using model chemistry: B1B95/6-311G*

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	0.144
2	C	-0.342
3	C	-0.444
4	C	-0.650
5	C	-0.645
6	O	-0.282
7	H	0.163
8	H	0.233
9	H	0.223
10	H	0.229
11	H	0.228
12	H	0.230
13	H	0.219
14	H	0.228
15	H	0.239
16	H	0.226

	x	y	z	Total
	2.532	-0.521	0.813	2.710
CHELPG
AIM
ESP

	x	y	z
x	9.909	-0.255	0.264
y	-0.255	8.660	-0.255
z	0.264	-0.255	7.301

<r²>	201.873
(<r²>)^1/2	14.208

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

using model chemistry: B1B95/6-311G*

States and conformations

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