CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-272.936644
Energy at 298.15K	-272.949997
Nuclear repulsion energy	258.518065

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3912	3724	36.76
2	A	3168	3016	15.61
3	A	3147	2996	44.52
4	A	3141	2989	38.38
5	A	3131	2980	37.07
6	A	3092	2943	19.63
7	A	3069	2921	107.59
8	A	3063	2915	5.84
9	A	3058	2910	30.99
10	A	3050	2903	21.44
11	A	3042	2895	9.24
12	A	3003	2858	51.79
13	A	1526	1453	2.50
14	A	1518	1444	8.33
15	A	1514	1441	12.41
16	A	1508	1436	7.21
17	A	1502	1430	9.70
18	A	1492	1420	2.01
19	A	1456	1386	1.87
20	A	1424	1356	4.89
21	A	1415	1346	9.62
22	A	1396	1329	0.44
23	A	1368	1302	2.23
24	A	1332	1268	1.55
25	A	1305	1242	9.36
26	A	1276	1214	2.84
27	A	1249	1189	29.77
28	A	1194	1137	1.83
29	A	1179	1122	4.05
30	A	1133	1078	1.77
31	A	1097	1044	97.83
32	A	1061	1010	4.04
33	A	1031	982	17.66
34	A	981	934	6.20
35	A	932	887	1.56
36	A	927	882	1.62
37	A	834	794	4.26
38	A	769	732	5.54
39	A	498	474	7.39
40	A	446	425	1.60
41	A	390	371	1.85
42	A	277	264	4.36
43	A	266	253	58.60
44	A	246	234	60.42
45	A	234	222	5.56
46	A	222	211	5.10
47	A	117	111	4.75
48	A	74	70	5.04

Unscaled Zero Point Vibrational Energy (zpe) 36532.3 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34771.4 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 mPW1PW91/6-31+G**

A	B	C
0.16512	0.07584	0.05659

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	1.687	-0.011
H2	-1.808	1.634	-0.355
H3	-0.784	1.922	1.060
H4	-0.280	2.515	-0.527
O5	-2.092	-0.863	-0.230
H6	-2.569	-1.605	0.150
C7	-0.800	-0.795	0.355
H8	-0.875	-0.637	1.443
H9	-0.258	-1.734	0.186
C10	-0.044	0.371	-0.268
H11	-0.022	0.192	-1.352
C12	2.296	-0.732	-0.168
H13	3.330	-0.557	0.141
H14	1.980	-1.675	0.285
H15	2.295	-0.870	-1.254
C16	1.403	0.438	0.237
H17	1.846	1.367	-0.142
H18	1.397	0.538	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		1.0915	1.0962	1.0940	2.8794	3.7534	2.5089	2.7434	3.4652	1.5275	2.1446	3.9118	4.6802	4.3564	4.1834	2.5221	2.6424	2.7986
H2	1.0915		1.7700	1.7727	2.5168	3.3656	2.7242	3.0436	3.7471	2.1724	2.5029	4.7414	5.6084	5.0710	4.8903	3.4778	3.6700	3.7836
H3	1.0962	1.7700		1.7686	3.3363	4.0560	2.8064	2.5888	3.7950	2.1722	3.0644	4.2472	4.8906	4.6022	4.7569	2.7681	2.9447	2.5968
H4	1.0940	1.7727	1.7686		3.8454	4.7621	3.4650	3.7649	4.3085	2.1732	2.4784	4.1604	4.7874	4.8299	4.3143	2.7805	2.4465	3.1896
O5	2.8794	2.5168	3.3363	3.8454		0.9604	1.4201	2.0816	2.0728	2.3917	2.5801	4.3905	5.4437	4.1839	4.5048	3.7589	4.5261	4.0712
H6	3.7534	3.3656	4.0560	4.7621	0.9604		1.9566	2.3409	2.3154	3.2336	3.4603	4.9531	5.9917	4.5514	5.1157	4.4679	5.3297	4.6602
C7	2.5089	2.7242	2.8064	3.4650	1.4201	1.9566		1.1016	1.0975	1.5227	2.1200	3.1406	4.1427	2.9169	3.4891	2.5276	3.4523	2.7488
H8	2.7434	3.0436	2.5888	3.7649	2.0816	2.3409	1.1016		1.7784	2.1526	3.0377	3.5577	4.4024	3.2505	4.1681	2.7925	3.7320	2.5599
H9	3.4652	3.7471	3.7950	4.3085	2.0728	2.3154	1.0975	1.7784		2.1633	2.4761	2.7658	3.7761	2.2403	3.0554	2.7346	3.7606	3.0349
C10	1.5275	2.1724	2.1722	2.1732	2.3917	3.2336	1.5227	2.1526	2.1633		1.0989	2.5884	3.5229	2.9303	2.8246	1.5340	2.1394	2.1588
H11	2.1446	2.5029	3.0644	2.4784	2.5801	3.4603	2.1200	3.0377	2.4761	1.0989		2.7626	3.7460	3.1903	2.5508	2.1493	2.5162	3.0553
C12	3.9118	4.7414	4.2472	4.1604	4.3905	4.9531	3.1406	3.5577	2.7658	2.5884	2.7626		1.0936	1.0934	1.0948	1.5269	2.1465	2.1613
H13	4.6802	5.6084	4.8906	4.7874	5.4437	5.9917	4.1427	4.4024	3.7761	3.5229	3.7460	1.0936		1.7593	1.7655	2.1711	2.4464	2.5209
H14	4.3564	5.0710	4.6022	4.8299	4.1839	4.5514	2.9169	3.2505	2.2403	2.9303	3.1903	1.0934	1.7593		1.7658	2.1916	3.0748	2.5172
H15	4.1834	4.8903	4.7569	4.3143	4.5048	5.1157	3.4891	4.1681	3.0554	2.8246	2.5508	1.0948	1.7655	1.7658		2.1749	2.5372	3.0779
C16	2.5221	3.4778	2.7681	2.7805	3.7589	4.4679	2.5276	2.7925	2.7346	1.5340	2.1493	1.5269	2.1711	2.1916	2.1749		1.0962	1.0986
H17	2.6424	3.6700	2.9447	2.4465	4.5261	5.3297	3.4523	3.7320	3.7606	2.1394	2.5162	2.1465	2.4464	3.0748	2.5372	1.0962		1.7491
H18	2.7986	3.7836	2.5968	3.1896	4.0712	4.6602	2.7488	2.5599	3.0349	2.1588	3.0553	2.1613	2.5209	2.5172	3.0779	1.0986	1.7491

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	110.682	C1	C10	H11	108.377
C1	C10	C16	110.937	H2	C1	H3	108.006
H2	C1	H4	108.416	H2	C1	C10	110.997
H3	C1	H4	107.697	H3	C1	C10	110.695
H4	C1	C10	110.907	O5	C7	H8	110.635
O5	C7	H9	110.178	O5	C7	C10	108.674
H6	O5	C7	109.022	C7	C10	H11	106.815
C7	C10	C16	111.562	H8	C7	H9	107.933
H8	C7	C10	109.165	H9	C7	C10	110.248
C10	C16	C12	115.480	C10	C16	H17	107.694
C10	C16	H18	109.058	H11	C10	C16	108.298
C12	C16	H17	108.726	C12	C16	H18	109.738
H13	C12	H14	107.117	H13	C12	H15	107.563
H13	C12	C16	110.812	H14	C12	H15	107.609
H14	C12	C16	112.472	H15	C12	C16	111.040
H17	C16	H18	105.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.643
2	H	0.194
3	H	0.157
4	H	0.158
5	O	-0.534
6	H	0.357
7	C	-0.267
8	H	0.139
9	H	0.135
10	C	0.178
11	H	0.167
12	C	-0.643
13	H	0.168
14	H	0.157
15	H	0.168
16	C	-0.208
17	H	0.161
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
	0.611	-1.029	1.046	1.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.776	3.258	-2.670
y	3.258	-37.602	-1.716
z	-2.670	-1.716	-40.408

Traceless
	x	y	z
x	-1.771	3.258	-2.670
y	3.258	2.990	-1.716
z	-2.670	-1.716	-1.219

Polar
3z²-r²	-2.438
x²-y²	-3.174
xy	3.258
xz	-2.670
yz	-1.716

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>	215.517
(<r²>)^1/2	14.680

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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