CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.950139
Energy at 298.15K	-272.963482
Nuclear repulsion energy	258.442603

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3734	36.17
2	A	3160	3028	17.33
3	A	3139	3008	44.57
4	A	3133	3002	40.51
5	A	3123	2993	36.57
6	A	3086	2958	18.59
7	A	3065	2937	88.14
8	A	3054	2927	8.10
9	A	3050	2923	45.25
10	A	3043	2916	15.21
11	A	3036	2909	6.86
12	A	2997	2872	48.07
13	A	1500	1437	2.87
14	A	1490	1428	6.65
15	A	1486	1424	9.76
16	A	1480	1418	5.37
17	A	1476	1415	6.14
18	A	1466	1405	1.51
19	A	1442	1382	3.35
20	A	1402	1344	1.47
21	A	1394	1336	10.36
22	A	1379	1322	0.23
23	A	1354	1298	4.30
24	A	1319	1264	1.74
25	A	1295	1241	13.09
26	A	1265	1213	5.69
27	A	1246	1194	18.02
28	A	1188	1138	2.34
29	A	1170	1121	2.79
30	A	1132	1085	3.01
31	A	1092	1047	88.27
32	A	1064	1020	3.93
33	A	1023	980	19.19
34	A	971	930	4.33
35	A	926	887	1.33
36	A	921	882	1.28
37	A	832	797	3.71
38	A	761	729	4.22
39	A	497	476	6.55
40	A	445	427	1.51
41	A	388	372	1.44
42	A	277	265	4.09
43	A	267	256	56.35
44	A	243	233	40.63
45	A	229	220	3.78
46	A	217	208	2.31
47	A	113	109	4.07
48	A	72	69	4.82

Unscaled Zero Point Vibrational Energy (zpe) 36303.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34789.1 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.16442	0.07608	0.05665

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	1.691	-0.010
H2	-1.807	1.644	-0.357
H3	-0.780	1.926	1.064
H4	-0.270	2.519	-0.529
O5	-2.092	-0.866	-0.230
H6	-2.558	-1.615	0.146
C7	-0.798	-0.792	0.357
H8	-0.875	-0.635	1.447
H9	-0.253	-1.733	0.186
C10	-0.044	0.373	-0.266
H11	-0.024	0.195	-1.354
C12	2.289	-0.737	-0.168
H13	3.329	-0.561	0.134
H14	1.972	-1.679	0.297
H15	2.279	-0.882	-1.257
C16	1.403	0.438	0.235
H17	1.849	1.366	-0.150
H18	1.399	0.542	1.332

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0949	1.0998	1.0976	2.8865	3.7620	2.5103	2.7472	3.4687	1.5261	2.1448	3.9081	4.6789	4.3553	4.1794	2.5201	2.6423	2.7973
H2	1.0949		1.7760	1.7777	2.5286	3.3820	2.7317	3.0527	3.7570	2.1754	2.5048	4.7412	5.6110	5.0746	4.8872	3.4799	3.6723	3.7876
H3	1.0998	1.7760		1.7746	3.3446	4.0670	2.8084	2.5909	3.7995	2.1730	3.0681	4.2454	4.8921	4.5996	4.7566	2.7686	2.9494	2.5949
H4	1.0976	1.7777	1.7746		3.8557	4.7734	3.4682	3.7712	4.3124	2.1739	2.4791	4.1566	4.7832	4.8303	4.3120	2.7774	2.4416	3.1867
O5	2.8865	2.5286	3.3446	3.8557		0.9596	1.4226	2.0852	2.0752	2.3937	2.5811	4.3827	5.4413	4.1778	4.4898	3.7585	4.5289	4.0750
H6	3.7620	3.3820	4.0670	4.7734	0.9596		1.9543	2.3423	2.3080	3.2318	3.4562	4.9355	5.9803	4.5330	5.0895	4.4620	5.3283	4.6601
C7	2.5103	2.7317	2.8084	3.4682	1.4226	1.9543		1.1049	1.1007	1.5214	2.1207	3.1313	4.1392	2.9092	3.4755	2.5239	3.4521	2.7491
H8	2.7472	3.0527	2.5909	3.7712	2.0852	2.3423	1.1049		1.7844	2.1552	3.0429	3.5539	4.4051	3.2438	4.1623	2.7946	3.7384	2.5632
H9	3.4687	3.7570	3.7995	4.3124	2.0752	2.3080	1.1007	1.7844		2.1648	2.4779	2.7532	3.7694	2.2289	3.0366	2.7310	3.7597	3.0365
C10	1.5261	2.1754	2.1730	2.1739	2.3937	3.2318	1.5214	2.1552	2.1648		1.1020	2.5850	3.5226	2.9313	2.8199	1.5324	2.1400	2.1597
H11	2.1448	2.5048	3.0681	2.4791	2.5811	3.4562	2.1207	3.0429	2.4779	1.1020		2.7604	3.7449	3.1963	2.5437	2.1490	2.5149	3.0588
C12	3.9081	4.7412	4.2454	4.1566	4.3827	4.9355	3.1313	3.5539	2.7532	2.5850	2.7604		1.0973	1.0970	1.0986	1.5254	2.1480	2.1627
H13	4.6789	5.6110	4.8921	4.7832	5.4413	5.9803	4.1392	4.4051	3.7694	3.5226	3.7449	1.0973		1.7652	1.7719	2.1721	2.4463	2.5254
H14	4.3553	5.0746	4.5996	4.8303	4.1778	4.5330	2.9092	3.2438	2.2289	2.9313	3.1963	1.0970	1.7652		1.7729	2.1927	3.0796	2.5167
H15	4.1794	4.8872	4.7566	4.3120	4.4898	5.0895	3.4755	4.1623	3.0366	2.8199	2.5437	1.0986	1.7719	1.7729		2.1761	2.5415	3.0829
C16	2.5201	3.4799	2.7686	2.7774	3.7585	4.4620	2.5239	2.7946	2.7310	1.5324	2.1490	1.5254	2.1721	2.1927	2.1761		1.0993	1.1017
H17	2.6423	3.6723	2.9494	2.4416	4.5289	5.3283	3.4521	3.7384	3.7597	2.1400	2.5149	2.1480	2.4463	3.0796	2.5415	1.0993		1.7545
H18	2.7973	3.7876	2.5949	3.1867	4.0750	4.6601	2.7491	2.5632	3.0365	2.1597	3.0588	2.1627	2.5254	2.5167	3.0829	1.1017	1.7545

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	110.915	C1	C10	H11	108.308
C1	C10	C16	110.965	H2	C1	H3	108.046
H2	C1	H4	108.345	H2	C1	C10	111.123
H3	C1	H4	107.725	H3	C1	C10	110.638
H4	C1	C10	110.841	O5	C7	H8	110.552
O5	C7	H9	109.999	O5	C7	C10	108.748
H6	O5	C7	108.686	C7	C10	H11	106.784
C7	C10	C16	111.477	H8	C7	H9	108.004
H8	C7	C10	109.268	H9	C7	C10	110.265
C10	C16	C12	115.422	C10	C16	H17	107.673
C10	C16	H18	109.052	H11	C10	C16	108.212
C12	C16	H17	108.754	C12	C16	H18	109.769
H13	C12	H14	107.112	H13	C12	H15	107.592
H13	C12	C16	110.770	H14	C12	H15	107.699
H14	C12	C16	112.441	H15	C12	C16	111.007
H17	C16	H18	105.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.721
2	H	-0.114
3	H	-0.060
4	H	-0.139
5	O	-0.537
6	H	0.113
7	C	1.261
8	H	-0.229
9	H	-0.344
10	C	-0.617
11	H	-0.409
12	C	0.472
13	H	-0.142
14	H	-0.130
15	H	-0.120
16	C	0.860
17	H	-0.321
18	H	-0.265

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

	x	y	z	Total
	0.581	-0.929	0.925	1.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.840	3.044	-2.377
y	3.044	-37.858	-1.572
z	-2.377	-1.572	-40.286

Traceless
	x	y	z
x	-1.768	3.044	-2.377
y	3.044	2.705	-1.572
z	-2.377	-1.572	-0.937

Polar
3z²-r²	-1.874
x²-y²	-2.981
xy	3.044
xz	-2.377
yz	-1.572

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

	x	y	z
x	11.294	-0.181	0.006
y	-0.181	10.440	0.002
z	0.006	0.002	9.156

<r²> (average value of r²) Å²

<r²>	215.414
(<r²>)^1/2	14.677

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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