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	hartrees
Energy at 0K	-270.955883
Energy at 298.15K	-270.966755
HF Energy	-270.033514
Nuclear repulsion energy	240.565259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3034	15.87
2	A	3239	3026	18.34
3	A	3235	3023	26.61
4	A	3225	3013	26.29
5	A	3169	2961	19.63
6	A	3142	2936	12.38
7	A	3132	2927	18.94
8	A	3114	2910	25.28
9	A	3086	2883	15.07
10	A	2987	2791	114.18
11	A	1789	1672	96.13
12	A	1571	1468	2.85
13	A	1564	1461	6.64
14	A	1556	1454	5.65
15	A	1555	1453	6.93
16	A	1542	1441	0.30
17	A	1476	1379	6.49
18	A	1468	1372	1.95
19	A	1450	1355	3.47
20	A	1421	1328	5.75
21	A	1404	1312	1.51
22	A	1352	1263	1.62
23	A	1315	1229	0.56
24	A	1236	1155	1.79
25	A	1204	1125	3.38
26	A	1151	1076	2.82
27	A	1085	1014	0.06
28	A	1052	983	11.13
29	A	1004	938	6.19
30	A	963	900	7.23
31	A	942	880	11.03
32	A	818	764	5.12
33	A	802	749	2.19
34	A	674	630	7.95
35	A	417	389	0.67
36	A	394	368	0.48
37	A	307	286	4.36
38	A	267	250	0.44
39	A	246	229	3.23
40	A	212	198	0.45
41	A	96	90	1.81
42	A	74	69	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.695	0.226
C2	-0.081	0.073	0.413
C3	1.048	-0.689	-0.296
C4	2.436	-0.135	-0.004
C5	-0.229	1.514	-0.043
O6	-2.385	-0.241	-0.274
H7	-1.331	-1.747	0.568
H8	0.133	0.042	1.489
H9	1.012	-1.739	0.006
H10	0.859	-0.669	-1.372
H11	3.202	-0.745	-0.480
H12	2.547	0.881	-0.373
H13	2.630	-0.128	1.068
H14	-0.393	1.554	-1.118
H15	-1.085	1.982	0.436
H16	0.659	2.095	0.194

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5086	2.4695	3.8498	2.4995	1.2224	1.1069	2.0937	2.6060	2.7394	4.6221	4.2606	4.1229	2.7948	2.6998	3.4474
C2	1.5086		1.5352	2.5597	1.5192	2.4244	2.2132	1.0975	2.1542	2.1491	3.4986	2.8594	2.7961	2.1531	2.1572	2.1644
C3	2.4695	1.5352		1.5230	2.5590	3.4616	2.7429	2.1349	1.0926	1.0925	2.1625	2.1724	2.1629	2.7899	3.4955	2.8536
C4	3.8498	2.5597	1.5230		3.1341	4.8294	4.1370	2.7507	2.1446	2.1546	1.0881	1.0872	1.0892	3.4782	4.1318	2.8586
C5	2.4995	1.5192	2.5590	3.1341		2.7896	3.4965	2.1557	3.4818	2.7775	4.1305	2.8656	3.4788	1.0883	1.0869	1.0867
O6	1.2224	2.4244	3.4616	4.8294	2.7896		2.0223	3.0863	3.7227	3.4511	5.6128	5.0583	5.1923	2.8105	2.6708	3.8648
H7	1.1069	2.2132	2.7429	4.1370	3.4965	2.0223		2.4878	2.4092	3.1180	4.7588	4.7781	4.3081	3.8236	3.7395	4.3428
H8	2.0937	1.0975	2.1349	2.7507	2.1557	3.0863	2.4878		2.4783	3.0360	3.7300	3.1624	2.5384	3.0596	2.5211	2.4839
H9	2.6060	2.1542	1.0926	2.1446	3.4818	3.7227	2.4092	2.4783		1.7510	2.4533	3.0600	2.5180	3.7521	4.2922	3.8545
H10	2.7394	2.1491	1.0925	2.1546	2.7775	3.4511	3.1180	3.0360	1.7510		2.5080	2.4997	3.0627	2.5637	3.7514	3.1829
H11	4.6221	3.4986	2.1625	1.0881	4.1305	5.6128	4.7588	3.7300	2.4533	2.5080		1.7564	1.7611	4.3145	5.1621	3.8711
H12	4.2606	2.8594	2.1724	1.0872	2.8656	5.0583	4.7781	3.1624	3.0600	2.4997	1.7564		1.7611	3.1064	3.8799	2.3150
H13	4.1229	2.7961	2.1629	1.0892	3.4788	5.1923	4.3081	2.5384	2.5180	3.0627	1.7611	1.7611		4.0921	4.3186	3.0967
H14	2.7948	2.1531	2.7899	3.4782	1.0883	2.8105	3.8236	3.0596	3.7521	2.5637	4.3145	3.1064	4.0921		1.7542	1.7668
H15	2.6998	2.1572	3.4955	4.1318	1.0869	2.6708	3.7395	2.5211	4.2922	3.7514	5.1621	3.8799	4.3186	1.7542		1.7639
H16	3.4474	2.1644	2.8536	2.8586	1.0867	3.8648	4.3428	2.4839	3.8545	3.1829	3.8711	2.3150	3.0967	1.7668	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.447	C1	C2	C5	111.277
C1	C2	H8	105.833	C2	C1	O6	124.847
C2	C1	H7	114.731	C2	C3	C4	113.648
C2	C3	H9	108.964	C2	C3	H10	108.572
C2	C5	H14	110.228	C2	C5	H15	110.640
C2	C5	H16	111.227	C3	C2	C5	113.815
C3	C2	H8	107.198	C3	C4	H11	110.724
C3	C4	H12	111.584	C3	C4	H13	110.696
C4	C3	H9	109.049	C4	C3	H10	109.839
C5	C2	H8	109.886	O6	C1	H7	120.416
H9	C3	H10	106.521	H11	C4	H12	107.692
H11	C4	H13	107.965	H12	C4	H13	108.038
H14	C5	H15	107.502	H14	C5	H16	108.646
H15	C5	H16	108.491

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

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

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