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	hartrees
Energy at 0K	-270.833257
Energy at 298.15K	-270.844264
HF Energy	-270.075461
Nuclear repulsion energy	241.120814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3001	23.47
2	A	3234	2993	28.88
3	A	3227	2986	46.24
4	A	3215	2975	41.94
5	A	3174	2936	24.14
6	A	3160	2924	13.55
7	A	3146	2911	20.63
8	A	3136	2901	39.37
9	A	3112	2879	21.64
10	A	3036	2810	106.48
11	A	1935	1791	185.47
12	A	1596	1476	3.42
13	A	1590	1471	13.22
14	A	1581	1463	6.70
15	A	1579	1461	9.52
16	A	1571	1453	1.18
17	A	1518	1405	11.58
18	A	1506	1393	4.49
19	A	1493	1381	3.13
20	A	1467	1358	1.65
21	A	1446	1338	3.94
22	A	1391	1287	1.84
23	A	1353	1252	0.24
24	A	1263	1168	1.22
25	A	1234	1141	4.12
26	A	1184	1095	4.66
27	A	1106	1023	0.03
28	A	1073	992	10.40
29	A	1030	953	6.53
30	A	992	918	2.24
31	A	959	888	13.56
32	A	833	770	6.27
33	A	815	754	2.73
34	A	697	644	11.11
35	A	427	395	0.76
36	A	406	376	0.82
37	A	315	291	5.04
38	A	272	252	1.18
39	A	249	231	3.11
40	A	215	199	0.31
41	A	98	91	2.92
42	A	79	73	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.377	-0.687	0.219
C2	-0.087	0.077	0.410
C3	1.042	-0.695	-0.287
C4	2.434	-0.142	-0.005
C5	-0.221	1.521	-0.046
O6	-2.372	-0.247	-0.272
H7	-1.351	-1.735	0.566
H8	0.114	0.049	1.487
H9	1.006	-1.738	0.028
H10	0.857	-0.693	-1.362
H11	3.196	-0.771	-0.459
H12	2.560	0.860	-0.403
H13	2.630	-0.105	1.065
H14	-0.368	1.573	-1.122
H15	-1.079	1.995	0.420
H16	0.663	2.098	0.208

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5111	2.4713	3.8559	2.5060	1.1934	1.1042	2.0906	2.6116	2.7370	4.6233	4.2755	4.1368	2.8144	2.7061	3.4520
C2	1.5111		1.5350	2.5642	1.5206	2.4062	2.2143	1.0952	2.1531	2.1508	3.5002	2.8780	2.8010	2.1598	2.1601	2.1655
C3	2.4713	1.5350		1.5237	2.5620	3.4430	2.7454	2.1358	1.0907	1.0908	2.1619	2.1762	2.1678	2.7975	3.4981	2.8614
C4	3.8559	2.5642	1.5237		3.1335	4.8140	4.1457	2.7649	2.1415	2.1519	1.0873	1.0863	1.0886	3.4699	4.1345	2.8638
C5	2.5060	1.5206	2.5620	3.1335		2.7928	3.5000	2.1510	3.4836	2.7925	4.1355	2.8811	3.4654	1.0873	1.0855	1.0859
O6	1.1934	2.4062	3.4430	4.8140	2.7928		1.9896	3.0590	3.7046	3.4371	5.5952	5.0562	5.1795	2.8367	2.6787	3.8648
H7	1.1042	2.2143	2.7454	4.1457	3.5000	1.9896		2.4848	2.4180	3.1116	4.7595	4.7928	4.3310	3.8413	3.7427	4.3444
H8	2.0906	1.0952	2.1358	2.7649	2.1510	3.0590	2.4848		2.4739	3.0365	3.7361	3.1959	2.5564	3.0591	2.5196	2.4770
H9	2.6116	2.1531	1.0907	2.1415	3.4836	3.7046	2.4180	2.4739		1.7456	2.4426	3.0583	2.5265	3.7647	4.2946	3.8559
H10	2.7370	2.1508	1.0908	2.1519	2.7925	3.4371	3.1116	3.0365	1.7456		2.5081	2.4964	3.0630	2.5869	3.7622	3.2080
H11	4.6233	3.5002	2.1619	1.0873	4.1355	5.5952	4.7595	3.7361	2.4426	2.5081		1.7520	1.7570	4.3169	5.1677	3.8850
H12	4.2755	2.8780	2.1762	1.0863	2.8811	5.0562	4.7928	3.1959	3.0583	2.4964	1.7520		1.7582	3.0982	3.9003	2.3461
H13	4.1368	2.8010	2.1678	1.0886	3.4654	5.1795	4.3310	2.5564	2.5265	3.0630	1.7570	1.7582		4.0727	4.3113	3.0753
H14	2.8144	2.1598	2.7975	3.4699	1.0873	2.8367	3.8413	3.0591	3.7647	2.5869	4.3169	3.0982	4.0727		1.7500	1.7625
H15	2.7061	2.1601	3.4981	4.1345	1.0855	2.6787	3.7427	2.5196	4.2946	3.7622	5.1677	3.9003	4.3113	1.7500		1.7583
H16	3.4520	2.1655	2.8614	2.8638	1.0859	3.8648	4.3444	2.4770	3.8559	3.2080	3.8850	2.3461	3.0753	1.7625	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.441	C1	C2	C5	111.502
C1	C2	H8	105.558	C2	C1	O6	125.255
C2	C1	H7	114.815	C2	C3	C4	113.928
C2	C3	H9	108.990	C2	C3	H10	108.811
C2	C5	H14	110.730	C2	C5	H15	110.863
C2	C5	H16	111.270	C3	C2	C5	113.955
C3	C2	H8	107.409	C3	C4	H11	110.680
C3	C4	H12	111.891	C3	C4	H13	111.074
C4	C3	H9	108.865	C4	C3	H10	109.673
C5	C2	H8	109.562	O6	C1	H7	119.928
H9	C3	H10	106.293	H11	C4	H12	107.426
H11	C4	H13	107.705	H12	C4	H13	107.882
H14	C5	H15	107.301	H14	C5	H16	108.394
H15	C5	H16	108.143

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

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

using model chemistry: CISD/6-311G*

States and conformations

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