CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-271.394441
Energy at 298.15K	-271.407944
Nuclear repulsion energy	257.446679

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3397	0.14
2	A	3164	3041	8.56
3	A	3133	3011	46.23
4	A	3123	3002	36.17
5	A	3117	2997	28.45
6	A	3083	2964	15.43
7	A	3066	2947	36.83
8	A	3055	2936	21.49
9	A	3048	2929	19.82
10	A	3040	2922	10.71
11	A	3027	2910	50.63
12	A	2982	2867	44.54
13	A	1575	1514	4.33
14	A	1570	1509	8.15
15	A	1568	1507	8.93
16	A	1560	1500	8.44
17	A	1549	1489	12.52
18	A	1539	1480	2.85
19	A	1469	1412	2.51
20	A	1455	1398	12.98
21	A	1434	1378	13.91
22	A	1413	1358	1.52
23	A	1383	1329	0.87
24	A	1365	1312	0.79
25	A	1334	1282	7.85
26	A	1283	1233	1.41
27	A	1269	1220	26.93
28	A	1208	1162	0.89
29	A	1177	1131	5.79
30	A	1139	1095	6.47
31	A	1058	1017	2.70
32	A	1042	1002	1.96
33	A	1025	985	87.20
34	A	1013	973	7.87
35	A	957	920	2.09
36	A	924	888	2.51
37	A	842	809	4.85
38	A	781	751	9.38
39	A	501	481	5.91
40	A	445	427	2.30
41	A	396	381	2.65
42	A	290	278	7.58
43	A	270	259	23.60
44	A	261	251	84.59
45	A	237	227	17.87
46	A	234	225	6.98
47	A	128	123	4.69
48	A	88	85	4.00

Unscaled Zero Point Vibrational Energy (zpe) 36576.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35157.1 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 B3PW91/3-21G

A	B	C
0.16875	0.07446	0.05639

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.815	1.653	-0.008
H2	-1.855	1.513	-0.314
H3	-0.791	1.887	1.065
H4	-0.380	2.498	-0.556
O5	-2.105	-0.841	-0.239
H6	-2.632	-1.547	0.215
C7	-0.776	-0.818	0.359
H8	-0.814	-0.654	1.450
H9	-0.234	-1.758	0.171
C10	-0.033	0.357	-0.280
H11	-0.007	0.177	-1.364
C12	2.323	-0.705	-0.177
H13	3.351	-0.539	0.169
H14	1.982	-1.661	0.238
H15	2.341	-0.794	-1.270
C16	1.410	0.459	0.251
H17	1.842	1.401	-0.114
H18	1.380	0.529	1.349

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	1.0989	1.0965	2.8182	3.6874	2.4990	2.7301	3.4651	1.5378	2.1612	3.9293	4.7106	4.3434	4.1881	2.5385	2.6713	2.8146
H2	1.0931		1.7817	1.7898	2.3693	3.2019	2.6560	2.9826	3.6828	2.1580	2.5103	4.7326	5.6163	5.0098	4.8827	3.4772	3.7044	3.7679
H3	1.0989	1.7817		1.7808	3.2976	3.9886	2.7962	2.5710	3.7946	2.1737	3.0727	4.2384	4.8831	4.5786	4.7384	2.7474	2.9263	2.5764
H4	1.0965	1.7898	1.7808		3.7718	4.6935	3.4625	3.7617	4.3197	2.1856	2.4854	4.2081	4.8644	4.8475	4.3294	2.8303	2.5170	3.2558
O5	2.8182	2.3693	3.2976	3.7718		0.9911	1.4580	2.1342	2.1230	2.3943	2.5887	4.4307	5.4791	4.1951	4.5643	3.7799	4.5417	4.0672
H6	3.6874	3.2019	3.9886	4.6935	0.9911		1.9996	2.3721	2.4070	3.2600	3.5147	5.0413	6.0669	4.6148	5.2444	4.5127	5.3685	4.6571
C7	2.4990	2.6560	2.7962	3.4625	1.4580	1.9996		1.1039	1.1007	1.5303	2.1326	3.1467	4.1399	2.8856	3.5168	2.5338	3.4645	2.7275
H8	2.7301	2.9826	2.5710	3.7617	2.1342	2.3721	1.1039		1.7861	2.1510	3.0430	3.5343	4.3587	3.2092	4.1682	2.7612	3.7054	2.4946
H9	3.4651	3.6828	3.7946	4.3197	2.1230	2.4070	1.1007	1.7861		2.1722	2.4798	2.7874	3.7865	2.2191	3.1047	2.7615	3.7913	3.0370
C10	1.5378	2.1580	2.1737	2.1856	2.3943	3.2600	1.5303	2.1510	2.1722		1.0992	2.5867	3.5289	2.8982	2.8180	1.5409	2.1526	2.1628
H11	2.1612	2.5103	3.0727	2.4854	2.5887	3.5147	2.1326	3.0430	2.4798	1.0992		2.7602	3.7601	3.1459	2.5426	2.1673	2.5461	3.0671
C12	3.9293	4.7326	4.2384	4.2081	4.4307	5.0413	3.1467	3.5343	2.7874	2.5867	2.7602		1.0967	1.0960	1.0972	1.5404	2.1615	2.1775
H13	4.7106	5.6163	4.8831	4.8644	5.4791	6.0669	4.1399	4.3587	3.7865	3.5289	3.7601	1.0967		1.7711	1.7765	2.1838	2.4737	2.5333
H14	4.3434	5.0098	4.5786	4.8475	4.1951	4.6148	2.8856	3.2092	2.2191	2.8982	3.1459	1.0960	1.7711		1.7761	2.1957	3.0852	2.5286
H15	4.1881	4.8827	4.7384	4.3294	4.5643	5.2444	3.5168	4.1682	3.1047	2.8180	2.5426	1.0972	1.7765	1.7761		2.1796	2.5301	3.0877
C16	2.5385	3.4772	2.7474	2.8303	3.7799	4.5127	2.5338	2.7612	2.7615	1.5409	2.1673	1.5404	2.1838	2.1957	2.1796		1.0990	1.1004
H17	2.6713	3.7044	2.9263	2.5170	4.5417	5.3685	3.4645	3.7054	3.7913	2.1526	2.5461	2.1615	2.4737	3.0852	2.5301	1.0990		1.7651
H18	2.8146	3.7679	2.5764	3.2558	4.0672	4.6571	2.7275	2.4946	3.0370	2.1628	3.0671	2.1775	2.5333	2.5286	3.0877	1.1004	1.7651

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	109.082	C1	C10	H11	108.941
C1	C10	C16	111.078	H2	C1	H3	108.743
H2	C1	H4	109.650	H2	C1	C10	109.045
H3	C1	H4	108.410	H3	C1	C10	109.939
H4	C1	C10	111.020	O5	C7	H8	112.088
O5	C7	H9	111.375	O5	C7	C10	106.467
H6	O5	C7	107.941	C7	C10	H11	107.258
C7	C10	C16	111.178	H8	C7	H9	108.225
H8	C7	C10	108.405	H9	C7	C10	110.238
C10	C16	C12	114.172	C10	C16	H17	108.085
C10	C16	H18	108.787	H11	C10	C16	109.203
C12	C16	H17	108.806	C12	C16	H18	109.970
H13	C12	H14	107.749	H13	C12	H15	108.140
H13	C12	C16	110.679	H14	C12	H15	108.154
H14	C12	C16	111.676	H15	C12	C16	110.319
H17	C16	H18	106.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	H	0.237
3	H	0.193
4	H	0.199
5	O	-0.563
6	H	0.348
7	C	-0.146
8	H	0.182
9	H	0.195
10	C	-0.292
11	H	0.226
12	C	-0.621
13	H	0.210
14	H	0.205
15	H	0.211
16	C	-0.410
17	H	0.216
18	H	0.203

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

	x	y	z	Total
	0.348	-1.137	1.161	1.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.066	3.291	-2.873
y	3.291	-37.025	-1.670
z	-2.873	-1.670	-39.615

Traceless
	x	y	z
x	-0.746	3.291	-2.873
y	3.291	2.315	-1.670
z	-2.873	-1.670	-1.569

Polar
3z²-r²	-3.138
x²-y²	-2.041
xy	3.291
xz	-2.873
yz	-1.670

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	215.671
(<r²>)^1/2	14.686

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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