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	hartrees
Energy at 0K	-269.156148
Energy at 298.15K	-269.166952
HF Energy	-268.512936
Nuclear repulsion energy	237.127807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2994	18.13
2	A	3105	2984	22.31
3	A	3099	2979	34.92
4	A	3087	2967	30.53
5	A	3051	2932	13.97
6	A	3040	2922	9.80
7	A	3026	2908	16.17
8	A	3012	2895	25.19
9	A	3003	2886	7.90
10	A	2892	2779	107.93
11	A	1679	1614	60.36
12	A	1586	1524	3.59
13	A	1581	1519	9.24
14	A	1574	1513	3.71
15	A	1572	1511	8.34
16	A	1560	1499	0.06
17	A	1483	1425	8.51
18	A	1473	1415	5.95
19	A	1451	1394	1.47
20	A	1411	1356	3.78
21	A	1385	1332	1.18
22	A	1352	1300	2.62
23	A	1330	1278	0.42
24	A	1232	1184	1.03
25	A	1170	1124	3.61
26	A	1149	1104	5.98
27	A	1043	1002	4.44
28	A	1034	994	2.97
29	A	1003	964	14.62
30	A	954	917	0.22
31	A	893	858	16.64
32	A	814	783	5.10
33	A	777	747	4.11
34	A	667	641	5.69
35	A	414	398	0.57
36	A	394	379	0.60
37	A	301	289	6.77
38	A	267	257	0.81
39	A	233	224	2.01
40	A	196	188	0.61
41	A	99	95	1.62
42	A	83	80	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.726	0.198
C2	-0.076	0.058	0.412
C3	1.082	-0.683	-0.327
C4	2.486	-0.118	0.028
C5	-0.260	1.520	-0.059
O6	-2.437	-0.233	-0.224
H7	-1.300	-1.805	0.453
H8	0.144	0.033	1.495
H9	1.049	-1.753	-0.062
H10	0.909	-0.606	-1.412
H11	3.271	-0.691	-0.485
H12	2.574	0.934	-0.274
H13	2.658	-0.185	1.113
H14	-0.434	1.539	-1.144
H15	-1.133	1.971	0.431
H16	0.628	2.123	0.170

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5335	2.5137	3.9134	2.5219	1.2441	1.1107	2.1379	2.6462	2.7983	4.6978	4.3108	4.1721	2.7966	2.7182	3.4844
C2	1.5335		1.5603	2.5964	1.5474	2.4629	2.2293	1.1055	2.1839	2.1769	3.5456	2.8741	2.8329	2.1783	2.1856	2.1959
C3	2.5137	1.5603		1.5546	2.5931	3.5491	2.7459	2.1707	1.1031	1.1018	2.1956	2.2009	2.1922	2.8113	3.5383	2.8858
C4	3.9134	2.5964	1.5546		3.1983	4.9310	4.1666	2.7676	2.1789	2.1906	1.0996	1.0983	1.1004	3.5564	4.1976	2.9146
C5	2.5219	1.5474	2.5931	3.1983		2.8006	3.5215	2.1885	3.5252	2.7779	4.1882	2.9014	3.5770	1.0993	1.0978	1.0976
O6	1.2441	2.4629	3.5491	4.9310	2.8006		2.0549	3.1131	3.8065	3.5705	5.7331	5.1455	5.2683	2.8280	2.6435	3.8867
H7	1.1107	2.2293	2.7459	4.1666	3.5215	2.0549		2.5594	2.4052	3.1302	4.7980	4.7998	4.3275	3.8055	3.7794	4.3853
H8	2.1379	1.1055	2.1707	2.7676	2.1885	3.1131	2.5594		2.5368	3.0736	3.7721	3.1379	2.5524	3.0933	2.5528	2.5220
H9	2.6462	2.1839	1.1031	2.1789	3.5252	3.8065	2.4052	2.5368		1.7774	2.4996	3.0973	2.5358	3.7695	4.3440	3.9064
H10	2.7983	2.1769	1.1018	2.1906	2.7779	3.5705	3.1302	3.0736	1.7774		2.5392	2.5372	3.1003	2.5449	3.7689	3.1670
H11	4.6978	3.5456	2.1956	1.0996	4.1882	5.7331	4.7980	3.7721	2.4996	2.5392		1.7813	1.7850	4.3751	5.2271	3.9164
H12	4.3108	2.8741	2.2009	1.0983	2.9014	5.1455	4.7998	3.1379	3.0973	2.5372	1.7813		1.7843	3.1893	3.9128	2.3231
H13	4.1721	2.8329	2.1922	1.1004	3.5770	5.2683	4.3275	2.5524	2.5358	3.1003	1.7850	1.7843		4.1989	4.4140	3.2155
H14	2.7966	2.1783	2.8113	3.5564	1.0993	2.8280	3.8055	3.0933	3.7695	2.5449	4.3751	3.1893	4.1989		1.7762	1.7881
H15	2.7182	2.1856	3.5383	4.1976	1.0978	2.6435	3.7794	2.5528	4.3440	3.7689	5.2271	3.9128	4.4140	1.7762		1.7867
H16	3.4844	2.1959	2.8858	2.9146	1.0976	3.8867	4.3853	2.5220	3.9064	3.1670	3.9164	2.3231	3.2155	1.7881	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.680	C1	C2	C5	109.883
C1	C2	H8	107.103	C2	C1	O6	124.597
C2	C1	H7	113.978	C2	C3	C4	112.927
C2	C3	H9	108.953	C2	C3	H10	108.488
C2	C5	H14	109.607	C2	C5	H15	110.272
C2	C5	H16	111.097	C3	C2	C5	113.109
C3	C2	H8	107.812	C3	C4	H11	110.448
C3	C4	H12	110.949	C3	C4	H13	110.139
C4	C3	H9	108.956	C4	C3	H10	109.933
C5	C2	H8	110.053	O6	C1	H7	121.424
H9	C3	H10	107.433	H11	C4	H12	108.279
H11	C4	H13	108.457	H12	C4	H13	108.496
H14	C5	H15	107.884	H14	C5	H16	108.963
H15	C5	H16	108.948

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

using model chemistry: QCISD/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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All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: QCISD/3-21G*

States and conformations

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