CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-271.664651
Energy at 298.15K	-271.677768
HF Energy	-271.102999
Nuclear repulsion energy	253.172144

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3519	6.57
2	A	3143	3027	23.56
3	A	3122	3007	70.19
4	A	3116	3001	55.99
5	A	3105	2991	61.82
6	A	3080	2967	68.33
7	A	3071	2958	22.61
8	A	3051	2939	12.03
9	A	3019	2907	23.93
10	A	3014	2902	71.54
11	A	3010	2899	11.34
12	A	3007	2896	48.64
13	A	1550	1493	2.47
14	A	1549	1492	16.79
15	A	1544	1487	1.14
16	A	1540	1483	6.52
17	A	1532	1476	10.44
18	A	1522	1466	1.73
19	A	1463	1409	1.80
20	A	1456	1402	13.27
21	A	1443	1390	5.00
22	A	1420	1367	1.14
23	A	1385	1334	0.34
24	A	1363	1313	0.32
25	A	1316	1267	5.21
26	A	1274	1227	5.96
27	A	1250	1204	18.63
28	A	1209	1165	1.03
29	A	1178	1134	5.86
30	A	1133	1091	21.09
31	A	1057	1018	1.39
32	A	1047	1009	2.29
33	A	1003	966	30.91
34	A	970	935	52.74
35	A	942	907	10.24
36	A	918	884	0.22
37	A	837	806	5.37
38	A	781	752	7.82
39	A	482	464	7.45
40	A	445	429	2.56
41	A	385	371	1.43
42	A	271	261	7.84
43	A	256	246	11.71
44	A	221	213	145.94
45	A	213	205	4.51
46	A	203	196	5.31
47	A	99	95	8.19
48	A	47	45	9.65

Unscaled Zero Point Vibrational Energy (zpe) 36347.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 35005.8 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/LANL2DZ

A	B	C
0.15840	0.07243	0.05448

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	1.726	-0.033
H2	-1.817	1.660	-0.373
H3	-0.763	1.995	1.042
H4	-0.264	2.534	-0.592
O5	-2.143	-0.876	-0.267
H6	-2.677	-1.617	0.102
C7	-0.818	-0.787	0.421
H8	-0.965	-0.569	1.499
H9	-0.283	-1.749	0.311
C10	-0.037	0.367	-0.256
H11	-0.014	0.148	-1.343
C12	2.339	-0.754	-0.205
H13	3.382	-0.609	0.133
H14	1.990	-1.723	0.194
H15	2.340	-0.817	-1.309
C16	1.437	0.432	0.270
H17	1.885	1.380	-0.087
H18	1.427	0.476	1.379

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1024	1.1081	1.1060	2.9512	3.8502	2.5541	2.7656	3.5262	1.5601	2.1866	3.9815	4.7669	4.4237	4.2160	2.5768	2.6785	2.8959
H2	1.1024		1.7961	1.7961	2.5594	3.4206	2.7599	3.0324	3.8008	2.2030	2.5460	4.8097	5.6952	5.1246	4.9294	3.5370	3.7237	3.8726
H3	1.1081	1.7961		1.7920	3.4445	4.1943	2.8516	2.6123	3.8454	2.2051	3.1088	4.3288	4.9789	4.7038	4.8029	2.8073	2.9433	2.6866
H4	1.1060	1.7961	1.7920		3.9072	4.8509	3.5159	3.8066	4.3774	2.2040	2.5137	4.2113	4.8673	4.8804	4.3036	2.8378	2.4902	3.3135
O5	2.9512	2.5594	3.4445	3.9072		0.9847	1.4954	2.1446	2.1345	2.4452	2.5960	4.4839	5.5454	4.2432	4.6028	3.8485	4.6201	4.1574
H6	3.8502	3.4206	4.1943	4.8509	0.9847		2.0604	2.4449	2.4068	3.3212	3.5063	5.0987	6.1419	4.6684	5.2727	4.5982	5.4612	4.7804
C7	2.5541	2.7599	2.8516	3.5159	1.4954	2.0604		1.1099	1.1063	1.5491	2.1520	3.2184	4.2133	2.9680	3.6007	2.5672	3.5013	2.7486
H8	2.7656	3.0324	2.6123	3.8066	2.1446	2.4449	1.1099		1.8080	2.1946	3.0813	3.7222	4.5569	3.4302	4.3440	2.8775	3.7992	2.6133
H9	3.5262	3.8008	3.8454	4.3774	2.1345	2.4068	1.1063	1.8080		2.2050	2.5315	2.8514	3.8421	2.2754	3.2210	2.7774	3.8277	3.0028
C10	1.5601	2.2030	2.2051	2.2040	2.4452	3.3212	1.5491	2.1946	2.2050		1.1092	2.6284	3.5771	2.9465	2.8574	1.5664	2.1794	2.1981
H11	2.1866	2.5460	3.1088	2.5137	2.5960	3.5063	2.1520	3.0813	2.5315	1.1092		2.7649	3.7788	3.1427	2.5442	2.1874	2.5889	3.0977
C12	3.9815	4.8097	4.3288	4.2113	4.4839	5.0987	3.2184	3.7222	2.8514	2.6284	2.7649		1.1055	1.1047	1.1060	1.5638	2.1857	2.2036
H13	4.7669	5.6952	4.9789	4.8673	5.5454	6.1419	4.2133	4.5569	3.8421	3.5771	3.7788	1.1055		1.7846	1.7905	2.2102	2.4993	2.5601
H14	4.4237	5.1246	4.7038	4.8804	4.2432	4.6684	2.9680	3.4302	2.2754	2.9465	3.1427	1.1047	1.7846		1.7897	2.2261	3.1182	2.5614
H15	4.2160	4.9294	4.8029	4.3036	4.6028	5.2727	3.6007	4.3440	3.2210	2.8574	2.5442	1.1060	1.7905	1.7897		2.2063	2.5556	3.1200
C16	2.5768	3.5370	2.8073	2.8378	3.8485	4.5982	2.5672	2.8775	2.7774	1.5664	2.1874	1.5638	2.2102	2.2261	2.2063		1.1081	1.1108
H17	2.6785	3.7237	2.9433	2.4902	4.6201	5.4612	3.5013	3.7992	3.8277	2.1794	2.5889	2.1857	2.4993	3.1182	2.5556	1.1081		1.7821
H18	2.8959	3.8726	2.6866	3.3135	4.1574	4.7804	2.7486	2.6133	3.0028	2.1981	3.0977	2.2036	2.5601	2.5614	3.1200	1.1108	1.7821

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	110.466	C1	C10	H11	108.835
C1	C10	C16	111.015	H2	C1	H3	108.684
H2	C1	H4	108.845	H2	C1	C10	110.489
H3	C1	H4	108.073	H3	C1	C10	110.326
H4	C1	C10	110.362	O5	C7	H8	109.924
O5	C7	H9	109.345	O5	C7	C10	106.854
H6	O5	C7	110.666	C7	C10	H11	106.938
C7	C10	C16	110.980	H8	C7	H9	109.342
H8	C7	C10	110.156	H9	C7	C10	111.186
C10	C16	C12	114.214	C10	C16	H17	107.924
C10	C16	H18	109.199	H11	C10	C16	108.475
C12	C16	H17	108.569	C12	C16	H18	109.794
H13	C12	H14	107.686	H13	C12	H15	108.120
H13	C12	C16	110.613	H14	C12	H15	108.103
H14	C12	C16	111.910	H15	C12	C16	110.278
H17	C16	H18	106.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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