CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-272.994991
Energy at 298.15K	-273.008338
Nuclear repulsion energy	257.473270

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3678	15.07
2	A	3142	3019	18.13
3	A	3117	2995	50.67
4	A	3109	2987	42.48
5	A	3100	2979	38.41
6	A	3059	2939	21.12
7	A	3044	2924	43.83
8	A	3037	2918	56.70
9	A	3027	2908	36.29
10	A	3017	2899	9.39
11	A	3010	2892	34.69
12	A	2963	2847	50.77
13	A	1536	1476	2.83
14	A	1525	1465	5.02
15	A	1522	1462	6.69
16	A	1516	1457	3.95
17	A	1509	1450	5.10
18	A	1500	1441	1.08
19	A	1465	1408	4.21
20	A	1430	1374	2.09
21	A	1419	1363	3.94
22	A	1400	1345	1.39
23	A	1372	1318	3.87
24	A	1338	1285	2.86
25	A	1309	1257	9.86
26	A	1276	1226	4.03
27	A	1253	1204	33.82
28	A	1189	1142	0.62
29	A	1179	1132	5.38
30	A	1129	1085	2.07
31	A	1075	1033	87.69
32	A	1043	1002	1.97
33	A	1028	988	16.61
34	A	983	944	5.72
35	A	934	897	1.51
36	A	915	879	1.57
37	A	827	795	3.82
38	A	767	736	5.36
39	A	495	475	6.52
40	A	445	427	1.47
41	A	390	375	1.85
42	A	280	269	4.80
43	A	266	255	32.15
44	A	247	238	66.97
45	A	234	225	4.07
46	A	223	214	9.32
47	A	118	114	3.92
48	A	79	76	4.10

Unscaled Zero Point Vibrational Energy (zpe) 36331.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34906.8 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 B3LYP/6-31G**

A	B	C
0.16427	0.07492	0.05606

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	1.692	-0.014
H2	-1.815	1.631	-0.353
H3	-0.786	1.937	1.056
H4	-0.289	2.519	-0.539
O5	-2.101	-0.865	-0.240
H6	-2.588	-1.586	0.178
C7	-0.810	-0.800	0.360
H8	-0.885	-0.643	1.450
H9	-0.263	-1.742	0.201
C10	-0.043	0.368	-0.264
H11	-0.021	0.187	-1.348
C12	2.312	-0.730	-0.174
H13	3.343	-0.562	0.155
H14	1.987	-1.683	0.254
H15	2.327	-0.845	-1.264
C16	1.410	0.437	0.245
H17	1.851	1.372	-0.125
H18	1.404	0.525	1.341

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0921	1.0974	1.0952	2.8879	3.7493	2.5207	2.7580	3.4794	1.5349	2.1500	3.9304	4.7014	4.3723	4.2010	2.5362	2.6518	2.8212
H2	1.0921		1.7711	1.7753	2.5145	3.3505	2.7255	3.0471	3.7536	2.1770	2.5090	4.7581	5.6280	5.0801	4.9108	3.4902	3.6824	3.8013
H3	1.0974	1.7711		1.7699	3.3553	4.0529	2.8243	2.6113	3.8128	2.1805	3.0709	4.2694	4.9106	4.6305	4.7767	2.7806	2.9449	2.6211
H4	1.0952	1.7753	1.7699		3.8503	4.7592	3.4782	3.7828	4.3250	2.1821	2.4830	4.1781	4.8137	4.8447	4.3229	2.7991	2.4636	3.2211
O5	2.8879	2.5145	3.3553	3.8503		0.9651	1.4256	2.0942	2.0838	2.3994	2.5815	4.4164	5.4674	4.1990	4.5454	3.7765	4.5432	4.0887
H6	3.7493	3.3505	4.0529	4.7592	0.9651		1.9528	2.3259	2.3303	3.2389	3.4734	4.9874	6.0194	4.5773	5.1757	4.4817	5.3432	4.6633
C7	2.5207	2.7255	2.8243	3.4782	1.4256	1.9528		1.1040	1.1002	1.5305	2.1250	3.1683	4.1650	2.9350	3.5325	2.5443	3.4691	2.7603
H8	2.7580	3.0471	2.6113	3.7828	2.0942	2.3259	1.1040		1.7759	2.1606	3.0441	3.5873	4.4229	3.2806	4.2099	2.8084	3.7452	2.5719
H9	3.4794	3.7536	3.8128	4.3250	2.0838	2.3303	1.1002	1.7759		2.1722	2.4862	2.7930	3.7951	2.2521	3.1083	2.7483	3.7782	3.0362
C10	1.5349	2.1770	2.1805	2.1821	2.3994	3.2389	1.5305	2.1606	2.1722		1.0999	2.6008	3.5372	2.9328	2.8447	1.5415	2.1486	2.1665
H11	2.1500	2.5090	3.0709	2.4830	2.5815	3.4734	2.1250	3.0441	2.4862	1.0999		2.7682	3.7600	3.1777	2.5660	2.1558	2.5309	3.0618
C12	3.9304	4.7581	4.2694	4.1781	4.4164	4.9874	3.1683	3.5873	2.7930	2.6008	2.7682		1.0949	1.0946	1.0960	1.5336	2.1522	2.1670
H13	4.7014	5.6280	4.9106	4.8137	5.4674	6.0194	4.1650	4.4229	3.7951	3.5372	3.7600	1.0949		1.7622	1.7678	2.1783	2.4587	2.5202
H14	4.3723	5.0801	4.6305	4.8447	4.1990	4.5773	2.9350	3.2806	2.2521	2.9328	3.1777	1.0946	1.7622		1.7669	2.1979	3.0815	2.5296
H15	4.2010	4.9108	4.7767	4.3229	4.5454	5.1757	3.5325	4.2099	3.1083	2.8447	2.5660	1.0960	1.7678	1.7669		2.1821	2.5375	3.0846
C16	2.5362	3.4902	2.7806	2.7991	3.7765	4.4817	2.5443	2.8084	2.7483	1.5415	2.1558	1.5336	2.1783	2.1979	2.1821		1.0974	1.0996
H17	2.6518	3.6824	2.9449	2.4636	4.5432	5.3432	3.4691	3.7452	3.7782	2.1486	2.5309	2.1522	2.4587	3.0815	2.5375	1.0974		1.7507
H18	2.8212	3.8013	2.6211	3.2211	4.0887	4.6633	2.7603	2.5719	3.0362	2.1665	3.0618	2.1670	2.5202	2.5296	3.0846	1.0996	1.7507

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	110.633	C1	C10	H11	108.240
C1	C10	C16	111.055	H2	C1	H3	107.979
H2	C1	H4	108.514	H2	C1	C10	110.805
H3	C1	H4	107.645	H3	C1	C10	110.758
H4	C1	C10	111.020	O5	C7	H8	111.120
O5	C7	H9	110.518	O5	C7	C10	108.465
H6	O5	C7	107.986	C7	C10	H11	106.634
C7	C10	C16	111.836	H8	C7	H9	107.355
H8	C7	C10	109.121	H9	C7	C10	110.256
C10	C16	C12	115.509	C10	C16	H17	107.832
C10	C16	H18	109.080	H11	C10	C16	108.248
C12	C16	H17	108.640	C12	C16	H18	109.654
H13	C12	H14	107.186	H13	C12	H15	107.584
H13	C12	C16	110.827	H14	C12	H15	107.532
H14	C12	C16	112.421	H15	C12	C16	111.065
H17	C16	H18	105.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	H	0.125
3	H	0.091
4	H	0.094
5	O	-0.545
6	H	0.305
7	C	0.069
8	H	0.072
9	H	0.077
10	C	-0.061
11	H	0.094
12	C	-0.322
13	H	0.101
14	H	0.102
15	H	0.105
16	C	-0.172
17	H	0.094
18	H	0.087

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

	x	y	z	Total
	0.376	-0.976	0.995	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.552	3.084	-2.498
y	3.084	-37.269	-1.549
z	-2.498	-1.549	-39.811

Traceless
	x	y	z
x	-1.012	3.084	-2.498
y	3.084	2.413	-1.549
z	-2.498	-1.549	-1.401

Polar
3z²-r²	-2.801
x²-y²	-2.283
xy	3.084
xz	-2.498
yz	-1.549

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

	x	y	z
x	9.576	0.014	-0.037
y	0.014	8.715	-0.126
z	-0.037	-0.126	7.713

<r²> (average value of r²) Å²

<r²>	216.864
(<r²>)^1/2	14.726

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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