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	hartrees
Energy at 0K	-271.685867
Energy at 298.15K	-271.696563
HF Energy	-271.685867
Nuclear repulsion energy	239.295880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3041	14.10
2	A	3139	3030	18.33
3	A	3132	3022	27.32
4	A	3123	3014	30.01
5	A	3068	2961	20.27
6	A	3057	2950	15.18
7	A	3043	2936	23.72
8	A	3026	2920	30.81
9	A	2982	2877	18.32
10	A	2856	2756	131.62
11	A	1838	1773	179.82
12	A	1477	1425	4.14
13	A	1471	1420	9.94
14	A	1467	1416	5.24
15	A	1461	1410	8.15
16	A	1454	1403	2.25
17	A	1411	1361	7.38
18	A	1397	1348	2.87
19	A	1386	1337	4.18
20	A	1359	1312	3.98
21	A	1350	1303	1.85
22	A	1293	1248	1.76
23	A	1258	1214	0.33
24	A	1184	1143	2.64
25	A	1167	1126	3.39
26	A	1116	1077	1.40
27	A	1051	1015	0.40
28	A	1015	979	12.95
29	A	970	936	6.80
30	A	937	904	8.57
31	A	910	878	14.54
32	A	796	768	7.32
33	A	779	752	2.94
34	A	653	630	6.86
35	A	404	390	1.18
36	A	390	376	0.54
37	A	284	274	5.52
38	A	265	256	0.50
39	A	225	218	1.80
40	A	190	183	0.56
41	A	94	91	2.30
42	A	77	75	2.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.711	0.191
C2	-0.085	0.077	0.372
C3	1.072	-0.666	-0.320
C4	2.459	-0.142	0.038
C5	-0.254	1.528	-0.057
O6	-2.411	-0.261	-0.211
H7	-1.279	-1.797	0.471
H8	0.113	0.033	1.465
H9	1.014	-1.737	-0.058
H10	0.923	-0.612	-1.414
H11	3.242	-0.736	-0.456
H12	2.597	0.906	-0.272
H13	2.636	-0.194	1.125
H14	-0.421	1.596	-1.144
H15	-1.126	1.982	0.433
H16	0.634	2.128	0.193

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5143	2.4911	3.8692	2.5128	1.2073	1.1242	2.0879	2.6030	2.7973	4.6532	4.3045	4.1415	2.8283	2.7146	3.4724
C2	1.5143		1.5399	2.5751	1.5227	2.4214	2.2241	1.1111	2.1646	2.1641	3.5245	2.8802	2.8368	2.1722	2.1716	2.1806
C3	2.4911	1.5399		1.5251	2.5768	3.5081	2.7267	2.1435	1.1051	1.1050	2.1758	2.1901	2.1815	2.8324	3.5231	2.8741
C4	3.8692	2.5751	1.5251		3.1865	4.8774	4.1107	2.7511	2.1548	2.1654	1.1010	1.1009	1.1026	3.5649	4.1855	2.9165
C5	2.5128	1.5227	2.5768	3.1865		2.8072	3.5195	2.1651	3.5030	2.7942	4.1843	2.9255	3.5659	1.1015	1.0994	1.0996
O6	1.2073	2.4214	3.5081	4.8774	2.8072		2.0259	3.0436	3.7325	3.5617	5.6786	5.1423	5.2215	2.8775	2.6640	3.8910
H7	1.1242	2.2241	2.7267	4.1107	3.5195	2.0259		2.5040	2.3540	3.1318	4.7362	4.7832	4.2809	3.8545	3.7819	4.3748
H8	2.0879	1.1111	2.1435	2.7511	2.1651	3.0436	2.5040		2.5025	3.0594	3.7519	3.1541	2.5563	3.0877	2.5296	2.5059
H9	2.6030	2.1646	1.1051	2.1548	3.5030	3.7325	2.3540	2.5025		1.7647	2.4757	3.0883	2.5324	3.7883	4.3192	3.8922
H10	2.7973	2.1641	1.1050	2.1654	2.7942	3.5617	3.1318	3.0594	1.7647		2.5124	2.5320	3.0916	2.5993	3.7874	3.1899
H11	4.6532	3.5245	2.1758	1.1010	4.1843	5.6786	4.7362	3.7519	2.4757	2.5124		1.7736	1.7784	4.3968	5.2217	3.9281
H12	4.3045	2.8802	2.1901	1.1009	2.9255	5.1423	4.7832	3.1541	3.0883	2.5320	1.7736		1.7782	3.2164	3.9394	2.3590
H13	4.1415	2.8368	2.1815	1.1026	3.5659	5.2215	4.2809	2.5563	2.5324	3.0916	1.7784	1.7782		4.2071	4.4013	3.2050
H14	2.8283	2.1722	2.8324	3.5649	1.1015	2.8775	3.8545	3.0877	3.7883	2.5993	4.3968	3.2164	4.2071		1.7705	1.7838
H15	2.7146	2.1716	3.5231	4.1855	1.0994	2.6640	3.7819	2.5296	4.3192	3.7874	5.2217	3.9394	4.4013	1.7705		1.7823
H16	3.4724	2.1806	2.8741	2.9165	1.0996	3.8910	4.3748	2.5059	3.8922	3.1899	3.9281	2.3590	3.2050	1.7838	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.298	C1	C2	C5	111.663
C1	C2	H8	104.309	C2	C1	O6	125.292
C2	C1	H7	114.089	C2	C3	C4	114.315
C2	C3	H9	108.738	C2	C3	H10	108.696
C2	C5	H14	110.715	C2	C5	H15	110.796
C2	C5	H16	111.496	C3	C2	C5	114.574
C3	C2	H8	106.798	C3	C4	H11	110.861
C3	C4	H12	112.019	C3	C4	H13	111.221
C4	C3	H9	108.982	C4	C3	H10	109.804
C5	C2	H8	109.588	O6	C1	H7	120.619
H9	C3	H10	105.971	H11	C4	H12	107.313
H11	C4	H13	107.608	H12	C4	H13	107.609
H14	C5	H15	107.116	H14	C5	H16	108.268
H15	C5	H16	108.297

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

using model chemistry: B3PW91/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	0.190
2	C	-0.220
3	C	-0.081
4	C	-0.070
5	C	-0.020
6	O	-0.200
7	H	0.001
8	H	0.045
9	H	0.034
10	H	0.043
11	H	0.045
12	H	0.049
13	H	0.043
14	H	0.049
15	H	0.053
16	H	0.039

	x	y	z	Total
	2.489	-0.405	0.696	2.616
CHELPG
AIM
ESP

	x	y	z
x	9.949	-0.242	0.236
y	-0.242	8.683	-0.238
z	0.236	-0.238	7.208

<r²>	204.674
(<r²>)^1/2	14.306

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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