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	hartrees
Energy at 0K	-270.189465
Energy at 298.15K	-270.200251
HF Energy	-270.189465
Nuclear repulsion energy	239.054515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3032	14.50
2	A	3144	3022	17.19
3	A	3136	3015	31.70
4	A	3125	3004	27.74
5	A	3087	2967	10.68
6	A	3072	2953	10.65
7	A	3055	2937	18.78
8	A	3042	2924	24.17
9	A	3017	2900	9.14
10	A	2889	2777	123.17
11	A	1750	1683	99.61
12	A	1568	1507	6.51
13	A	1561	1500	13.30
14	A	1554	1494	6.62
15	A	1552	1492	15.35
16	A	1535	1476	0.38
17	A	1462	1406	15.20
18	A	1453	1397	12.12
19	A	1442	1386	0.10
20	A	1390	1336	4.18
21	A	1369	1316	1.00
22	A	1337	1285	4.23
23	A	1303	1252	1.73
24	A	1216	1169	1.79
25	A	1175	1130	3.60
26	A	1144	1100	5.26
27	A	1053	1013	2.79
28	A	1033	993	6.09
29	A	1012	973	24.10
30	A	964	926	2.40
31	A	911	876	23.20
32	A	812	781	7.70
33	A	793	762	3.56
34	A	668	643	5.57
35	A	412	396	0.99
36	A	397	381	0.81
37	A	292	281	7.57
38	A	271	260	0.58
39	A	231	222	2.17
40	A	186	179	0.68
41	A	91	88	1.51
42	A	80	77	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	-0.715	0.194
C2	-0.077	0.065	0.401
C3	1.071	-0.675	-0.328
C4	2.460	-0.123	0.033
C5	-0.256	1.512	-0.061
O6	-2.419	-0.242	-0.215
H7	-1.264	-1.792	0.450
H8	0.141	0.030	1.483
H9	1.031	-1.743	-0.068
H10	0.905	-0.596	-1.411
H11	3.246	-0.692	-0.479
H12	2.557	0.928	-0.260
H13	2.633	-0.197	1.114
H14	-0.421	1.539	-1.144
H15	-1.132	1.960	0.419
H16	0.625	2.117	0.178

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5159	2.4875	3.8698	2.4996	1.2295	1.1113	2.1148	2.6158	2.7788	4.6551	4.2723	4.1310	2.7840	2.6941	3.4587
C2	1.5159		1.5486	2.5712	1.5300	2.4406	2.2042	1.1044	2.1717	2.1647	3.5199	2.8499	2.8150	2.1627	2.1689	2.1804
C3	2.4875	1.5486		1.5375	2.5724	3.5188	2.7030	2.1551	1.1002	1.0986	2.1796	2.1862	2.1788	2.7917	3.5150	2.8724
C4	3.8698	2.5712	1.5375		3.1720	4.8870	4.1022	2.7401	2.1630	2.1745	1.0965	1.0954	1.0973	3.5288	4.1708	2.9001
C5	2.4996	1.5300	2.5724	3.1720		2.7893	3.4925	2.1765	3.5005	2.7599	4.1585	2.8798	3.5567	1.0961	1.0947	1.0941
O6	1.2295	2.4406	3.5188	4.8870	2.7893		2.0448	3.0839	3.7649	3.5501	5.6884	5.1116	5.2243	2.8321	2.6274	3.8704
H7	1.1113	2.2042	2.7030	4.1022	3.4925	2.0448		2.5223	2.3525	3.0979	4.7337	4.7434	4.2627	3.7873	3.7543	4.3499
H8	2.1148	1.1044	2.1551	2.7401	2.1765	3.0839	2.5223		2.5187	3.0584	3.7435	3.1120	2.5301	3.0809	2.5447	2.5085
H9	2.6158	2.1717	1.1002	2.1630	3.5005	3.7649	2.3525	2.5187		1.7707	2.4861	3.0822	2.5209	3.7465	4.3158	3.8893
H10	2.7788	2.1647	1.0986	2.1745	2.7599	3.5501	3.0979	3.0584	1.7707		2.5210	2.5248	3.0858	2.5275	3.7459	3.1567
H11	4.6551	3.5199	2.1796	1.0965	4.1585	5.6884	4.7337	3.7435	2.4861	2.5210		1.7732	1.7772	4.3432	5.1965	3.8976
H12	4.2723	2.8499	2.1862	1.0954	2.8798	5.1116	4.7434	3.1120	3.0822	2.5248	1.7732		1.7779	3.1662	3.8908	2.3112
H13	4.1310	2.8150	2.1788	1.0973	3.5567	5.2243	4.2627	2.5301	2.5209	3.0858	1.7772	1.7779		4.1765	4.3950	3.2045
H14	2.7840	2.1627	2.7917	3.5288	1.0961	2.8321	3.7873	3.0809	3.7465	2.5275	4.3432	3.1662	4.1765		1.7676	1.7819
H15	2.6941	2.1689	3.5150	4.1708	1.0947	2.6274	3.7543	2.5447	4.3158	3.7459	5.1965	3.8908	4.3950	1.7676		1.7803
H16	3.4587	2.1804	2.8724	2.9001	1.0941	3.8704	4.3499	2.5085	3.8893	3.1567	3.8976	2.3112	3.2045	1.7819	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.522	C1	C2	C5	110.298
C1	C2	H8	106.567	C2	C1	O6	125.165
C2	C1	H7	113.165	C2	C3	C4	112.843
C2	C3	H9	108.965	C2	C3	H10	108.519
C2	C5	H14	109.784	C2	C5	H15	110.346
C2	C5	H16	111.303	C3	C2	C5	113.349
C3	C2	H8	107.462	C3	C4	H11	110.562
C3	C4	H12	111.157	C3	C4	H13	110.453
C4	C3	H9	109.044	C4	C3	H10	110.035
C5	C2	H8	110.375	O6	C1	H7	121.670
H9	C3	H10	107.277	H11	C4	H12	107.997
H11	C4	H13	108.213	H12	C4	H13	108.359
H14	C5	H15	107.574	H14	C5	H16	108.897
H15	C5	H16	108.846

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

using model chemistry: B3PW91/3-21G

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	0.288
2	C	-0.406
3	C	-0.411
4	C	-0.614
5	C	-0.589
6	O	-0.424
7	H	0.172
8	H	0.241
9	H	0.214
10	H	0.223
11	H	0.216
12	H	0.218
13	H	0.210
14	H	0.220
15	H	0.230
16	H	0.210

	x	y	z	Total
	2.499	-0.474	0.707	2.640
CHELPG
AIM
ESP

	x	y	z
x	8.908	-0.286	0.277
y	-0.286	7.577	-0.220
z	0.277	-0.220	6.340

<r²>	204.246
(<r²>)^1/2	14.291

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

using model chemistry: B3PW91/3-21G

States and conformations

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