CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-272.015373
Energy at 298.15K	-272.028873
HF Energy	-271.176036
Nuclear repulsion energy	258.742237

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3562	26.14
2	A	3219	3036	11.99
3	A	3199	3016	35.20
4	A	3188	3007	28.62
5	A	3178	2997	31.74
6	A	3136	2957	20.83
7	A	3111	2933	92.46
8	A	3103	2926	5.77
9	A	3098	2921	18.44
10	A	3089	2913	13.70
11	A	3082	2907	9.62
12	A	3040	2867	43.15
13	A	1586	1495	1.77
14	A	1573	1484	5.42
15	A	1570	1481	11.27
16	A	1564	1475	4.46
17	A	1558	1470	5.77
18	A	1550	1461	1.88
19	A	1498	1413	3.56
20	A	1473	1389	3.65
21	A	1461	1378	6.22
22	A	1440	1358	0.76
23	A	1407	1326	2.97
24	A	1373	1294	1.13
25	A	1343	1266	10.10
26	A	1303	1229	0.40
27	A	1286	1212	35.05
28	A	1228	1158	0.58
29	A	1214	1144	5.88
30	A	1162	1096	8.97
31	A	1107	1044	68.53
32	A	1088	1026	1.90
33	A	1058	998	24.56
34	A	1010	953	5.72
35	A	958	904	1.97
36	A	951	897	1.29
37	A	853	804	3.88
38	A	788	743	5.34
39	A	509	480	6.79
40	A	455	429	1.66
41	A	406	383	2.45
42	A	295	278	10.02
43	A	279	263	88.26
44	A	254	240	29.05
45	A	241	227	3.84
46	A	226	213	1.08
47	A	123	116	3.86
48	A	75	71	5.15

Unscaled Zero Point Vibrational Energy (zpe) 37242.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35119.2 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 MP2/6-31G*

A	B	C
0.16713	0.07604	0.05680

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.792	1.668	-0.006
H2	-1.824	1.597	-0.354
H3	-0.804	1.886	1.068
H4	-0.305	2.505	-0.515
O5	-2.083	-0.855	-0.232
H6	-2.561	-1.592	0.182
C7	-0.781	-0.804	0.353
H8	-0.840	-0.650	1.443
H9	-0.237	-1.742	0.174
C10	-0.042	0.366	-0.273
H11	-0.022	0.188	-1.357
C12	2.292	-0.720	-0.167
H13	3.323	-0.546	0.156
H14	1.963	-1.662	0.280
H15	2.297	-0.848	-1.254
C16	1.399	0.452	0.235
H17	1.837	1.380	-0.149
H18	1.386	0.551	1.329

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0916	1.0962	1.0944	2.8429	3.7134	2.4973	2.7338	3.4587	1.5254	2.1466	3.9032	4.6751	4.3309	4.1744	2.5169	2.6483	2.7874
H2	1.0916		1.7735	1.7768	2.4685	3.3164	2.7110	3.0407	3.7338	2.1667	2.4975	4.7268	5.5983	5.0361	4.8754	3.4704	3.6730	3.7719
H3	1.0962	1.7735		1.7718	3.2925	3.9960	2.7838	2.5644	3.7793	2.1660	3.0627	4.2315	4.8771	4.5686	4.7422	2.7581	2.9525	2.5783
H4	1.0944	1.7768	1.7718		3.8120	4.7287	3.4540	3.7520	4.3030	2.1689	2.4816	4.1557	4.7881	4.8108	4.3084	2.7721	2.4473	3.1748
O5	2.8429	2.4685	3.2925	3.8120		0.9711	1.4279	2.0959	2.0875	2.3782	2.5694	4.3774	5.4285	4.1574	4.4976	3.7480	4.5134	4.0555
H6	3.7134	3.3164	3.9960	4.7287	0.9711		1.9535	2.3317	2.3282	3.2222	3.4619	4.9427	5.9758	4.5254	5.1200	4.4560	5.3184	4.6349
C7	2.4973	2.7110	2.7838	3.4540	1.4279	1.9535		1.1025	1.0988	1.5187	2.1181	3.1181	4.1171	2.8765	3.4728	2.5185	3.4467	2.7360
H8	2.7338	3.0407	2.5644	3.7520	2.0959	2.3317	1.1025		1.7789	2.1482	3.0357	3.5223	4.3589	3.1993	4.1418	2.7724	3.7185	2.5320
H9	3.4587	3.7338	3.7793	4.3030	2.0875	2.3282	1.0988	1.7789		2.1634	2.4733	2.7490	3.7555	2.2044	3.0432	2.7368	3.7623	3.0372
C10	1.5254	2.1667	2.1660	2.1689	2.3782	3.2222	1.5187	2.1482	2.1634		1.0990	2.5769	3.5131	2.9054	2.8123	1.5307	2.1394	2.1544
H11	2.1466	2.4975	3.0627	2.4816	2.5694	3.4619	2.1181	3.0357	2.4733	1.0990		2.7564	3.7440	3.1693	2.5423	2.1504	2.5173	3.0548
C12	3.9032	4.7268	4.2315	4.1557	4.3774	4.9427	3.1181	3.5223	2.7490	2.5769	2.7564		1.0940	1.0931	1.0945	1.5269	2.1491	2.1621
H13	4.6751	5.5983	4.8771	4.7881	5.4285	5.9758	4.1171	4.3589	3.7555	3.5131	3.7440	1.0940		1.7633	1.7689	2.1689	2.4521	2.5168
H14	4.3309	5.0361	4.5686	4.8108	4.1574	4.5254	2.8765	3.1993	2.2044	2.9054	3.1693	1.0931	1.7633		1.7679	2.1880	3.0751	2.5166
H15	4.1744	4.8754	4.7422	4.3084	4.4976	5.1200	3.4728	4.1418	3.0432	2.8123	2.5423	1.0945	1.7689	1.7679		2.1707	2.5291	3.0756
C16	2.5169	3.4704	2.7581	2.7721	3.7480	4.4560	2.5185	2.7724	2.7368	1.5307	2.1504	1.5269	2.1689	2.1880	2.1707		1.0968	1.0987
H17	2.6483	3.6730	2.9525	2.4473	4.5134	5.3184	3.4467	3.7185	3.7623	2.1394	2.5173	2.1491	2.4521	3.0751	2.5291	1.0968		1.7543
H18	2.7874	3.7719	2.5783	3.1748	4.0555	4.6349	2.7360	2.5320	3.0372	2.1544	3.0548	2.1621	2.5168	2.5166	3.0756	1.0987	1.7543

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.244	C1	C10	H11	108.671
C1	C10	C16	110.891	H2	C1	H3	108.321
H2	C1	H4	108.748	H2	C1	C10	110.683
H3	C1	H4	107.965	H3	C1	C10	110.353
H4	C1	C10	110.688	O5	C7	H8	111.197
O5	C7	H9	110.740	O5	C7	C10	107.586
H6	O5	C7	107.504	C7	C10	H11	106.930
C7	C10	C16	111.360	H8	C7	H9	107.821
H8	C7	C10	109.043	H9	C7	C10	110.455
C10	C16	C12	114.870	C10	C16	H17	107.890
C10	C16	H18	108.940	H11	C10	C16	108.612
C12	C16	H17	108.888	C12	C16	H18	109.788
H13	C12	H14	107.461	H13	C12	H15	107.853
H13	C12	C16	110.606	H14	C12	H15	107.830
H14	C12	C16	112.198	H15	C12	C16	110.719
H17	C16	H18	106.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: MP2/6-31G*

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 C5H12O (1-Butanol, 2-methyl-)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)