CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.644686
Energy at 298.15K	-272.658073
HF Energy	-272.644686
Nuclear repulsion energy	258.767388

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3639	21.26
2	A	3176	3018	14.94
3	A	3152	2995	42.65
4	A	3145	2989	36.64
5	A	3136	2980	33.99
6	A	3093	2939	19.73
7	A	3071	2918	43.17
8	A	3065	2913	56.17
9	A	3057	2905	29.92
10	A	3047	2896	8.24
11	A	3039	2888	34.53
12	A	2991	2842	52.58
13	A	1549	1472	2.52
14	A	1538	1462	6.23
15	A	1534	1458	9.75
16	A	1529	1453	6.03
17	A	1521	1446	7.57
18	A	1511	1436	1.42
19	A	1481	1407	3.49
20	A	1441	1370	3.72
21	A	1430	1359	8.20
22	A	1411	1341	0.84
23	A	1383	1314	4.35
24	A	1345	1278	2.22
25	A	1319	1254	14.67
26	A	1287	1223	6.88
27	A	1267	1204	28.77
28	A	1205	1145	1.52
29	A	1190	1131	5.28
30	A	1149	1092	0.25
31	A	1117	1061	88.58
32	A	1071	1018	3.01
33	A	1040	988	14.35
34	A	988	939	7.25
35	A	939	892	2.08
36	A	935	889	1.98
37	A	840	798	4.05
38	A	773	734	5.74
39	A	501	476	6.58
40	A	446	424	1.56
41	A	392	372	2.38
42	A	282	268	4.55
43	A	273	260	80.95
44	A	252	239	32.35
45	A	238	227	4.11
46	A	224	213	4.06
47	A	120	114	4.01
48	A	75	71	4.21

Unscaled Zero Point Vibrational Energy (zpe) 36697.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34873.8 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 PBE1PBE/6-31G*

A	B	C
0.16628	0.07596	0.05676

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	1.677	-0.007
H2	-1.820	1.614	-0.350
H3	-0.795	1.906	1.067
H4	-0.297	2.514	-0.521
O5	-2.087	-0.858	-0.228
H6	-2.560	-1.594	0.178
C7	-0.796	-0.802	0.346
H8	-0.850	-0.658	1.440
H9	-0.251	-1.742	0.165
C10	-0.043	0.369	-0.270
H11	-0.021	0.195	-1.357
C12	2.297	-0.724	-0.165
H13	3.331	-0.549	0.150
H14	1.976	-1.669	0.287
H15	2.300	-0.862	-1.253
C16	1.401	0.445	0.236
H17	1.843	1.375	-0.145
H18	1.392	0.547	1.331

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0931	1.0981	1.0960	2.8592	3.7273	2.5047	2.7477	3.4645	1.5264	2.1450	3.9086	4.6810	4.3474	4.1838	2.5202	2.6470	2.7933
H2	1.0931		1.7727	1.7769	2.4889	3.3343	2.7148	3.0498	3.7397	2.1707	2.5025	4.7372	5.6087	5.0586	4.8899	3.4761	3.6756	3.7787
H3	1.0981	1.7727		1.7715	3.3149	4.0201	2.8030	2.5915	3.7970	2.1719	3.0663	4.2416	4.8881	4.5902	4.7558	2.7657	2.9507	2.5884
H4	1.0960	1.7769	1.7715		3.8289	4.7422	3.4643	3.7699	4.3111	2.1751	2.4810	4.1642	4.7959	4.8292	4.3216	2.7824	2.4532	3.1868
O5	2.8592	2.4889	3.3149	3.8289		0.9649	1.4146	2.0866	2.0762	2.3844	2.5789	4.3865	5.4406	4.1758	4.5054	3.7528	4.5209	4.0637
H6	3.7273	3.3343	4.0201	4.7422	0.9649		1.9412	2.3226	2.3146	3.2234	3.4645	4.9462	5.9836	4.5386	5.1192	4.4559	5.3205	4.6408
C7	2.5047	2.7148	2.8030	3.4643	1.4146	1.9412		1.1049	1.1011	1.5226	2.1200	3.1354	4.1395	2.9051	3.4849	2.5289	3.4562	2.7531
H8	2.7477	3.0498	2.5915	3.7699	2.0866	2.3226	1.1049		1.7778	2.1517	3.0391	3.5332	4.3774	3.2161	4.1494	2.7811	3.7279	2.5478
H9	3.4645	3.7397	3.7970	4.3111	2.0762	2.3146	1.1011	1.7778		2.1647	2.4734	2.7627	3.7750	2.2313	3.0480	2.7411	3.7672	3.0490
C10	1.5264	2.1707	2.1719	2.1751	2.3844	3.2234	1.5226	2.1517	2.1647		1.1005	2.5844	3.5221	2.9224	2.8228	1.5325	2.1412	2.1581
H11	2.1450	2.5025	3.0663	2.4810	2.5789	3.4645	2.1200	3.0391	2.4734	1.1005		2.7632	3.7497	3.1879	2.5519	2.1500	2.5168	3.0574
C12	3.9086	4.7372	4.2416	4.1642	4.3865	4.9462	3.1354	3.5332	2.7627	2.5844	2.7632		1.0955	1.0953	1.0967	1.5258	2.1477	2.1617
H13	4.6810	5.6087	4.8881	4.7959	5.4406	5.9836	4.1395	4.3774	3.7750	3.5221	3.7497	1.0955		1.7631	1.7690	2.1725	2.4507	2.5215
H14	4.3474	5.0586	4.5902	4.8292	4.1758	4.5386	2.9051	3.2161	2.2313	2.9224	3.1879	1.0953	1.7631		1.7684	2.1911	3.0775	2.5187
H15	4.1838	4.8899	4.7558	4.3216	4.5054	5.1192	3.4849	4.1494	3.0480	2.8228	2.5519	1.0967	1.7690	1.7684		2.1749	2.5374	3.0802
C16	2.5202	3.4761	2.7657	2.7824	3.7528	4.4559	2.5289	2.7811	2.7411	1.5325	2.1500	1.5258	2.1725	2.1911	2.1749		1.0981	1.1003
H17	2.6470	3.6756	2.9507	2.4532	4.5209	5.3205	3.4562	3.7279	3.7672	2.1412	2.5168	2.1477	2.4507	3.0775	2.5374	1.0981		1.7521
H18	2.7933	3.7787	2.5884	3.1868	4.0637	4.6408	2.7531	2.5478	3.0490	2.1581	3.0574	2.1617	2.5215	2.5187	3.0802	1.1003	1.7521

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	110.474	C1	C10	H11	108.394
C1	C10	C16	110.959	H2	C1	H3	108.002
H2	C1	H4	108.531	H2	C1	C10	110.847
H3	C1	H4	107.684	H3	C1	C10	110.638
H4	C1	C10	111.021	O5	C7	H8	111.235
O5	C7	H9	110.622	O5	C7	C10	108.487
H6	O5	C7	107.839	C7	C10	H11	106.734
C7	C10	C16	111.742	H8	C7	H9	107.398
H8	C7	C10	108.924	H9	C7	C10	110.162
C10	C16	C12	115.356	C10	C16	H17	107.824
C10	C16	H18	109.004	H11	C10	C16	108.366
C12	C16	H17	108.778	C12	C16	H18	109.745
H13	C12	H14	107.177	H13	C12	H15	107.598
H13	C12	C16	110.882	H14	C12	H15	107.559
H14	C12	C16	112.392	H15	C12	C16	111.009
H17	C16	H18	105.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	H	0.198
3	H	0.158
4	H	0.165
5	O	-0.635
6	H	0.409
7	C	-0.073
8	H	0.136
9	H	0.147
10	C	-0.148
11	H	0.168
12	C	-0.527
13	H	0.173
14	H	0.170
15	H	0.172
16	C	-0.318
17	H	0.168
18	H	0.158

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.394	-1.037	0.978	1.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.443	3.266	-2.461
y	3.266	-36.924	-1.574
z	-2.461	-1.574	-39.603

Traceless
	x	y	z
x	-1.179	3.266	-2.461
y	3.266	2.599	-1.574
z	-2.461	-1.574	-1.419

Polar
3z²-r²	-2.839
x²-y²	-2.519
xy	3.266
xz	-2.461
yz	-1.574

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.325	0.002	-0.029
y	0.002	8.551	-0.116
z	-0.029	-0.116	7.598

<r²> (average value of r²) Å²

<r²>	214.368
(<r²>)^1/2	14.641

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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