CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-272.937498
Energy at 298.15K	-272.950838
Nuclear repulsion energy	258.918411

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3907	3730	29.25
2	A	3165	3021	15.00
3	A	3143	3001	39.42
4	A	3137	2995	33.71
5	A	3127	2986	31.26
6	A	3084	2944	18.36
7	A	3061	2922	39.38
8	A	3055	2916	55.93
9	A	3048	2909	24.73
10	A	3038	2900	6.46
11	A	3028	2891	35.09
12	A	2979	2844	49.16
13	A	1523	1454	2.61
14	A	1512	1444	4.86
15	A	1508	1440	6.71
16	A	1502	1434	5.52
17	A	1496	1428	5.69
18	A	1485	1418	1.17
19	A	1464	1398	4.33
20	A	1415	1351	2.40
21	A	1405	1341	7.11
22	A	1393	1330	0.77
23	A	1367	1305	4.22
24	A	1330	1270	2.47
25	A	1306	1247	12.55
26	A	1276	1218	5.79
27	A	1255	1198	23.40
28	A	1194	1140	1.57
29	A	1180	1127	4.24
30	A	1142	1090	0.58
31	A	1106	1056	86.05
32	A	1061	1013	4.11
33	A	1029	982	13.08
34	A	977	933	5.72
35	A	928	886	1.56
36	A	927	885	1.90
37	A	833	795	3.84
38	A	766	731	4.85
39	A	497	474	6.05
40	A	443	423	1.36
41	A	385	368	1.66
42	A	278	265	4.58
43	A	262	250	31.54
44	A	245	234	57.55
45	A	232	221	3.76
46	A	218	208	8.73
47	A	118	112	3.60
48	A	76	72	3.70

Unscaled Zero Point Vibrational Energy (zpe) 36450.0 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 34798.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.16602	0.07595	0.05679

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	1.681	-0.013
H2	-1.814	1.615	-0.344
H3	-0.778	1.924	1.056
H4	-0.295	2.509	-0.541
O5	-2.085	-0.861	-0.236
H6	-2.564	-1.582	0.171
C7	-0.804	-0.796	0.356
H8	-0.875	-0.638	1.445
H9	-0.256	-1.736	0.197
C10	-0.043	0.367	-0.266
H11	-0.020	0.186	-1.349
C12	2.297	-0.725	-0.172
H13	3.328	-0.556	0.150
H14	1.975	-1.674	0.264
H15	2.305	-0.847	-1.259
C16	1.401	0.438	0.242
H17	1.841	1.371	-0.126
H18	1.391	0.528	1.337

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0908	1.0958	1.0935	2.8674	3.7256	2.5049	2.7407	3.4627	1.5265	2.1430	3.9065	4.6773	4.3481	4.1764	2.5202	2.6382	2.8021
H2	1.0908		1.7688	1.7732	2.4932	3.3247	2.7066	3.0261	3.7349	2.1685	2.5042	4.7334	5.6031	5.0543	4.8855	3.4733	3.6694	3.7791
H3	1.0958	1.7688		1.7672	3.3367	4.0339	2.8094	2.5932	3.7955	2.1707	3.0621	4.2399	4.8811	4.5992	4.7478	2.7596	2.9255	2.5949
H4	1.0935	1.7732	1.7672		3.8275	4.7322	3.4621	3.7654	4.3083	2.1741	2.4744	4.1604	4.7949	4.8265	4.3053	2.7885	2.4549	3.2081
O5	2.8674	2.4932	3.3367	3.8275		0.9572	1.4121	2.0827	2.0727	2.3827	2.5686	4.3841	5.4348	4.1702	4.5078	3.7500	4.5170	4.0600
H6	3.7256	3.3247	4.0339	4.7322	0.9572		1.9366	2.3172	2.3133	3.2169	3.4511	4.9481	5.9810	4.5410	5.1284	4.4506	5.3120	4.6324
C7	2.5049	2.7066	2.8094	3.4621	1.4121	1.9366		1.1029	1.0990	1.5227	2.1179	3.1463	4.1440	2.9157	3.5043	2.5292	3.4535	2.7450
H8	2.7407	3.0261	2.5932	3.7654	2.0827	2.3172	1.1029		1.7738	2.1512	3.0355	3.5613	4.3987	3.2546	4.1799	2.7896	3.7257	2.5508
H9	3.4627	3.7349	3.7955	4.3083	2.0727	2.3133	1.0990	1.7738		2.1635	2.4777	2.7706	3.7737	2.2330	3.0779	2.7336	3.7625	3.0228
C10	1.5265	2.1685	2.1707	2.1741	2.3827	3.2169	1.5227	2.1512	2.1635		1.0983	2.5835	3.5191	2.9183	2.8237	1.5318	2.1392	2.1564
H11	2.1430	2.5042	3.0621	2.4744	2.5686	3.4511	2.1179	3.0355	2.4777	1.0983		2.7537	3.7422	3.1686	2.5460	2.1478	2.5222	3.0528
C12	3.9065	4.7334	4.2399	4.1604	4.3841	4.9481	3.1463	3.5613	2.7706	2.5835	2.7537		1.0932	1.0929	1.0943	1.5254	2.1457	2.1597
H13	4.6773	5.6031	4.8811	4.7949	5.4348	5.9810	4.1440	4.3987	3.7737	3.5191	3.7422	1.0932		1.7592	1.7651	2.1702	2.4496	2.5164
H14	4.3481	5.0543	4.5992	4.8265	4.1702	4.5410	2.9157	3.2546	2.2330	2.9183	3.1686	1.0929	1.7592		1.7645	2.1890	3.0733	2.5180
H15	4.1764	4.8855	4.7478	4.3053	4.5078	5.1284	3.5043	4.1799	3.0779	2.8237	2.5460	1.0943	1.7651	1.7645		2.1734	2.5335	3.0762
C16	2.5202	3.4733	2.7596	2.7885	3.7500	4.4506	2.5292	2.7896	2.7336	1.5318	2.1478	1.5254	2.1702	2.1890	2.1734		1.0958	1.0980
H17	2.6382	3.6694	2.9255	2.4549	4.5170	5.3120	3.4535	3.7257	3.7625	2.1392	2.5222	2.1457	2.4496	3.0733	2.5335	1.0958		1.7476
H18	2.8021	3.7791	2.5949	3.2081	4.0600	4.6324	2.7450	2.5508	3.0228	2.1564	3.0528	2.1597	2.5164	2.5180	3.0762	1.0980	1.7476

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	110.468	C1	C10	H11	108.358
C1	C10	C16	110.985	H2	C1	H3	107.978
H2	C1	H4	108.548	H2	C1	C10	110.794
H3	C1	H4	107.646	H3	C1	C10	110.670
H4	C1	C10	111.086	O5	C7	H8	111.216
O5	C7	H9	110.636	O5	C7	C10	108.498
H6	O5	C7	108.110	C7	C10	H11	106.690
C7	C10	C16	111.793	H8	C7	H9	107.329
H8	C7	C10	108.982	H9	C7	C10	110.167
C10	C16	C12	115.351	C10	C16	H17	107.849
C10	C16	H18	109.047	H11	C10	C16	108.371
C12	C16	H17	108.781	C12	C16	H18	109.744
H13	C12	H14	107.167	H13	C12	H15	107.591
H13	C12	C16	110.868	H14	C12	H15	107.548
H14	C12	C16	112.392	H15	C12	C16	111.050
H17	C16	H18	105.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	H	0.160
3	H	0.130
4	H	0.133
5	O	-0.457
6	H	0.304
7	C	-0.090
8	H	0.104
9	H	0.109
10	C	-0.025
11	H	0.114
12	C	-0.459
13	H	0.141
14	H	0.141
15	H	0.142
16	C	-0.238
17	H	0.127
18	H	0.121

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

	x	y	z	Total
	0.348	-0.924	0.912	1.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.153	3.072	-2.308
y	3.072	-36.982	-1.481
z	-2.308	-1.481	-39.227

Traceless
	x	y	z
x	-1.049	3.072	-2.308
y	3.072	2.208	-1.481
z	-2.308	-1.481	-1.159

Polar
3z²-r²	-2.319
x²-y²	-2.171
xy	3.072
xz	-2.308
yz	-1.481

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

	x	y	z
x	9.743	-0.051	-0.043
y	-0.051	8.931	-0.084
z	-0.043	-0.084	7.831

<r²> (average value of r²) Å²

<r²>	214.212
(<r²>)^1/2	14.636

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

using model chemistry: mPW1PW91/6-31G(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: mPW1PW91/6-31G(2df,p)

States and conformations

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