CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-272.225236
Energy at 298.15K	-272.238791
HF Energy	-271.211361
Nuclear repulsion energy	264.862209

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3949	3679	22.68
2	A	3239	3017	16.00
3	A	3228	3007	22.23
4	A	3215	2995	33.24
5	A	3201	2982	69.70
6	A	3198	2979	26.65
7	A	3191	2973	13.78
8	A	3123	2909	12.80
9	A	3120	2907	63.40
10	A	3116	2903	19.95
11	A	3114	2901	8.32
12	A	3062	2853	39.10
13	A	1571	1464	6.47
14	A	1560	1453	5.13
15	A	1554	1447	13.67
16	A	1548	1442	3.06
17	A	1545	1439	1.74
18	A	1541	1435	3.65
19	A	1480	1379	10.60
20	A	1473	1372	5.64
21	A	1465	1365	8.11
22	A	1458	1358	4.27
23	A	1417	1320	9.95
24	A	1391	1296	2.83
25	A	1374	1280	9.97
26	A	1305	1216	29.36
27	A	1233	1149	3.81
28	A	1223	1139	19.76
29	A	1189	1108	4.13
30	A	1141	1063	79.91
31	A	1118	1042	4.64
32	A	1020	950	1.78
33	A	1002	933	2.51
34	A	989	922	13.79
35	A	959	894	0.38
36	A	924	861	8.96
37	A	812	757	1.47
38	A	540	503	3.34
39	A	475	442	9.90
40	A	422	393	1.77
41	A	377	352	2.94
42	A	372	347	4.99
43	A	293	273	6.44
44	A	273	254	116.89
45	A	237	221	2.66
46	A	233	217	0.14
47	A	207	193	0.50
48	A	81	75	2.43

Unscaled Zero Point Vibrational Energy (zpe) 37277.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 34727.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31+G**

A	B	C
0.14672	0.10007	0.06474

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.572	-1.144	0.078
H2	-2.543	-1.070	-0.411
H3	-1.115	-2.090	-0.198
H4	-1.739	-1.144	1.156
C5	1.633	1.065	-0.044
H6	1.286	2.008	0.373
H7	2.629	0.873	0.356
H8	1.714	1.163	-1.126
O9	1.244	-1.325	-0.151
H10	2.094	-1.471	0.270
C11	0.700	-0.088	0.309
H12	0.570	-0.120	1.399
C13	-0.685	0.036	-0.324
H14	-0.536	0.005	-1.407
C15	-1.358	1.359	0.043
H16	-1.431	1.468	1.127
H17	-0.819	2.219	-0.349
H18	-2.369	1.387	-0.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0895	1.0861	1.0917	3.8938	4.2647	4.6681	4.1904	2.8308	3.6854	2.5154	2.7171	1.5291	2.1442	2.5121	2.8185	3.4723	2.6890
H2	1.0895		1.7679	1.7626	4.7040	4.9747	5.5777	4.8592	3.8044	4.7037	3.4635	3.7241	2.1634	2.4853	2.7403	3.1690	3.7136	2.4633
H3	1.0861	1.7679		1.7659	4.1864	4.7835	4.8064	4.4089	2.4802	3.3012	2.7487	3.0446	2.1722	2.4875	3.4657	3.8098	4.3216	3.6994
H4	1.0917	1.7626	1.7659		4.2057	4.4382	4.8773	4.7378	3.2622	3.9480	2.7894	2.5379	2.1662	3.0559	2.7653	2.6301	3.7974	3.0166
C5	3.8938	4.7040	4.1864	4.2057		1.0880	1.0904	1.0894	2.4235	2.5965	1.5246	2.1479	2.5518	2.7722	3.0064	3.3046	2.7272	4.0268
H6	4.2647	4.9747	4.7835	4.4382	1.0880		1.7584	1.7733	3.3741	3.5732	2.1776	2.4681	2.8744	3.2403	2.7423	2.8708	2.2357	3.7789
H7	4.6681	5.5777	4.8064	4.8773	1.0904	1.7584		1.7656	2.6469	2.4060	2.1560	2.5122	3.4855	3.7254	4.0285	4.1751	3.7681	5.0747
H8	4.1904	4.8592	4.4089	4.7378	1.0894	1.7733	1.7656		2.7123	3.0046	2.1563	3.0536	2.7690	2.5453	3.2923	3.8803	2.8520	4.1592
O9	2.8308	3.8044	2.4802	3.2622	2.4235	3.3741	2.6469	2.7123		0.9597	1.4272	2.0757	2.3672	2.5525	3.7430	4.0732	4.1054	4.5219
H10	3.6854	4.7037	3.3012	3.9480	2.5965	3.5732	2.4060	3.0046	0.9597		1.9641	2.3287	3.2168	3.4509	4.4694	4.6691	4.7420	5.3366
C11	2.5154	3.4635	2.7487	2.7894	1.5246	2.1776	2.1560	2.1563	1.4272	1.9641		1.0982	1.5278	2.1165	2.5295	2.7627	2.8396	3.4696
H12	2.7171	3.7241	3.0446	2.5379	2.1479	2.4681	2.5122	3.0536	2.0757	2.3287	1.0982		2.1375	3.0187	2.7823	2.5692	3.2336	3.7419
C13	1.5291	2.1634	2.1722	2.1662	2.5518	2.8744	3.4855	2.7690	2.3672	3.2168	1.5278	2.1375		1.0938	1.5291	2.1710	2.1875	2.1587
H14	2.1442	2.4853	2.4875	3.0559	2.7722	3.2403	3.7254	2.5453	2.5525	3.4509	2.1165	3.0187	1.0938		2.1475	3.0599	2.4697	2.5223
C15	2.5121	2.7403	3.4657	2.7653	3.0064	2.7423	4.0285	3.2923	3.7430	4.4694	2.5295	2.7823	1.5291	2.1475		1.0916	1.0881	1.0888
H16	2.8185	3.1690	3.8098	2.6301	3.3046	2.8708	4.1751	3.8803	4.0732	4.6691	2.7627	2.5692	2.1710	3.0599	1.0916		1.7656	1.7603
H17	3.4723	3.7136	4.3216	3.7974	2.7272	2.2357	3.7681	2.8520	4.1054	4.7420	2.8396	3.2336	2.1875	2.4697	1.0881	1.7656		1.7588
H18	2.6890	2.4633	3.6994	3.0166	4.0268	3.7789	5.0747	4.1592	4.5219	5.3366	3.4696	3.7419	2.1587	2.5223	1.0888	1.7603	1.7588

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.746	C1	C13	H14	108.527
C1	C13	C15	110.456	H2	C1	H3	108.700
H2	C1	H4	107.824	H2	C1	C13	110.284
H3	C1	H4	108.363	H3	C1	C13	111.195
H4	C1	C13	110.381	C5	C11	O9	110.330
C5	C11	H12	108.862	C5	C11	C13	113.438
H6	C5	H7	107.646	H6	C5	H8	109.063
H6	C5	C11	111.834	H7	C5	H8	108.198
H7	C5	C11	109.959	H8	C5	C11	110.042
O9	C11	H12	109.874	O9	C11	C13	106.418
H10	O9	C11	109.177	C11	C13	H14	106.497
C11	C13	C15	111.684	H12	C11	C13	107.847
C13	C15	H16	110.770	C13	C15	H17	112.305
C13	C15	H18	109.954	H14	C13	C15	108.785
H16	C15	H17	108.195	H16	C15	H18	107.675
H17	C15	H18	107.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: MP3=FULL/6-31+G**

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 C5H12O (2-Butanol, 3-methyl-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)