CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-272.268300
Energy at 298.15K	-272.281743
HF Energy	-271.214886
Nuclear repulsion energy	259.486243

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3674	35.95
2	A	3218	3039	8.95
3	A	3203	3025	25.62
4	A	3193	3016	20.75
5	A	3183	3006	23.02
6	A	3143	2968	15.02
7	A	3111	2938	77.32
8	A	3103	2931	4.77
9	A	3098	2926	13.27
10	A	3092	2921	9.85
11	A	3087	2915	8.47
12	A	3038	2870	38.73
13	A	1550	1464	1.91
14	A	1540	1455	4.93
15	A	1535	1450	8.23
16	A	1531	1446	4.41
17	A	1522	1438	5.95
18	A	1512	1428	1.03
19	A	1475	1393	3.49
20	A	1433	1354	2.72
21	A	1421	1342	6.34
22	A	1405	1327	0.69
23	A	1378	1302	3.35
24	A	1343	1268	2.64
25	A	1317	1244	9.21
26	A	1286	1215	2.92
27	A	1265	1195	25.26
28	A	1208	1141	1.59
29	A	1194	1128	4.12
30	A	1148	1084	2.03
31	A	1106	1045	76.28
32	A	1074	1014	2.98
33	A	1039	982	17.49
34	A	988	933	5.16
35	A	940	888	1.47
36	A	939	887	1.77
37	A	841	794	3.58
38	A	775	732	4.63
39	A	500	473	6.01
40	A	444	420	1.29
41	A	394	372	2.02
42	A	289	273	5.88
43	A	270	255	62.21
44	A	252	238	34.39
45	A	238	225	4.04
46	A	222	210	2.51
47	A	122	115	3.31
48	A	77	73	4.06

Unscaled Zero Point Vibrational Energy (zpe) 36965.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34913.9 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(2df,p)

A	B	C
0.16784	0.07662	0.05717

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.804	1.660	0.004
H2	-1.832	1.593	-0.350
H3	-0.828	1.853	1.081
H4	-0.322	2.513	-0.478
O5	-2.080	-0.853	-0.214
H6	-2.532	-1.603	0.177
C7	-0.769	-0.815	0.332
H8	-0.796	-0.688	1.425
H9	-0.235	-1.748	0.116
C10	-0.043	0.369	-0.285
H11	-0.023	0.206	-1.369
C12	2.288	-0.718	-0.151
H13	3.325	-0.529	0.131
H14	1.979	-1.637	0.347
H15	2.263	-0.898	-1.228
C16	1.398	0.467	0.222
H17	1.837	1.384	-0.184
H18	1.385	0.595	1.310

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0890	1.0938	1.0918	2.8266	3.6968	2.4973	2.7447	3.4569	1.5266	2.1477	3.9040	4.6756	4.3285	4.1799	2.5140	2.6624	2.7626
H2	1.0890		1.7671	1.7727	2.4620	3.3142	2.7191	3.0702	3.7317	2.1686	2.4971	4.7278	5.5972	5.0439	4.8728	3.4678	3.6785	3.7547
H3	1.0938	1.7671		1.7664	3.2504	3.9583	2.7720	2.5649	3.7746	2.1643	3.0601	4.2232	4.8809	4.5384	4.7384	2.7591	2.9869	2.5556
H4	1.0918	1.7727	1.7664		3.8063	4.7178	3.4544	3.7540	4.3027	2.1704	2.4913	4.1661	4.7880	4.8164	4.3449	2.7626	2.4540	3.1287
O5	2.8266	2.4620	3.2504	3.8063		0.9597	1.4200	2.0877	2.0763	2.3765	2.5860	4.3703	5.4256	4.1716	4.4601	3.7453	4.5103	4.0521
H6	3.6968	3.3142	3.9583	4.7178	0.9597		1.9374	2.3253	2.3024	3.2098	3.4588	4.9121	5.9556	4.5146	5.0470	4.4427	5.3051	4.6322
C7	2.4973	2.7191	2.7720	3.4544	1.4200	1.9374		1.1003	1.0960	1.5204	2.1201	3.0968	4.1095	2.8685	3.4113	2.5208	3.4488	2.7539
H8	2.7447	3.0702	2.5649	3.7540	2.0877	2.3253	1.1003		1.7746	2.1470	3.0339	3.4636	4.3227	3.1244	4.0548	2.7564	3.7170	2.5329
H9	3.4569	3.7317	3.7746	4.3027	2.0763	2.3024	1.0960	1.7746		2.1631	2.4633	2.7385	3.7635	2.2291	2.9619	2.7542	3.7670	3.0882
C10	1.5266	2.1686	2.1643	2.1704	2.3765	3.2098	1.5204	2.1470	2.1631		1.0966	2.5752	3.5103	2.9175	2.7949	1.5304	2.1383	2.1525
H11	2.1477	2.4971	3.0601	2.4913	2.5860	3.4588	2.1201	3.0339	2.4633	1.0966		2.7708	3.7416	3.2172	2.5424	2.1491	2.5000	3.0515
C12	3.9040	4.7278	4.2232	4.1661	4.3703	4.9121	3.0968	3.4636	2.7385	2.5752	2.7708		1.0913	1.0905	1.0923	1.5283	2.1496	2.1620
H13	4.6756	5.5972	4.8809	4.7880	5.4256	5.9556	4.1095	4.3227	3.7635	3.5103	3.7416	1.0913		1.7572	1.7637	2.1714	2.4438	2.5336
H14	4.3285	5.0439	4.5384	4.8164	4.1716	4.5146	2.8685	3.1244	2.2291	2.9175	3.2172	1.0905	1.7572		1.7635	2.1868	3.0705	2.5023
H15	4.1799	4.8728	4.7384	4.3449	4.4601	5.0470	3.4113	4.0548	2.9619	2.7949	2.5424	1.0923	1.7637	1.7635		2.1711	2.5447	3.0728
C16	2.5140	3.4678	2.7591	2.7626	3.7453	4.4427	2.5208	2.7564	2.7542	1.5304	2.1491	1.5283	2.1714	2.1868	2.1711		1.0942	1.0960
H17	2.6624	3.6785	2.9869	2.4540	4.5103	5.3051	3.4488	3.7170	3.7670	2.1383	2.5000	2.1496	2.4438	3.0705	2.5447	1.0942		1.7495
H18	2.7626	3.7547	2.5556	3.1287	4.0521	4.6322	2.7539	2.5329	3.0882	2.1525	3.0515	2.1620	2.5336	2.5023	3.0728	1.0960	1.7495

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	110.087	C1	C10	H11	108.808
C1	C10	C16	110.645	H2	C1	H3	108.104
H2	C1	H4	108.751	H2	C1	C10	110.903
H3	C1	H4	107.834	H3	C1	C10	110.270
H4	C1	C10	110.879	O5	C7	H8	111.225
O5	C7	H9	110.570	O5	C7	C10	107.797
H6	O5	C7	107.420	C7	C10	H11	107.099
C7	C10	C16	111.435	H8	C7	H9	107.801
H8	C7	C10	108.963	H9	C7	C10	110.486
C10	C16	C12	114.689	C10	C16	H17	107.966
C10	C16	H18	108.955	H11	C10	C16	108.655
C12	C16	H17	108.985	C12	C16	H18	109.845
H13	C12	H14	107.298	H13	C12	H15	107.743
H13	C12	C16	110.868	H14	C12	H15	107.788
H14	C12	C16	112.160	H15	C12	C16	110.792
H17	C16	H18	106.033

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(2df,p)

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(2df,p)

States and conformations

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