CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.935535
Energy at 298.15K	-272.948914
Nuclear repulsion energy	258.503727

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3687	12.49
2	A	3137	3020	20.22
3	A	3112	2996	59.01
4	A	3103	2988	48.73
5	A	3095	2980	43.95
6	A	3056	2942	21.83
7	A	3038	2925	62.63
8	A	3033	2920	80.28
9	A	3027	2914	10.10
10	A	3017	2905	16.79
11	A	3011	2899	22.47
12	A	2965	2855	56.84
13	A	1530	1473	2.32
14	A	1525	1468	7.51
15	A	1520	1463	11.69
16	A	1514	1457	6.88
17	A	1507	1450	9.56
18	A	1495	1439	1.57
19	A	1469	1414	2.92
20	A	1423	1370	4.88
21	A	1413	1360	9.98
22	A	1397	1345	0.35
23	A	1373	1321	3.63
24	A	1338	1288	2.28
25	A	1311	1263	14.18
26	A	1283	1235	7.85
27	A	1258	1211	29.89
28	A	1192	1148	1.94
29	A	1178	1134	4.74
30	A	1134	1091	3.05
31	A	1087	1047	85.64
32	A	1055	1016	2.84
33	A	1030	992	18.01
34	A	982	945	6.74
35	A	932	897	1.85
36	A	923	889	1.76
37	A	831	800	4.29
38	A	765	737	6.04
39	A	496	478	7.78
40	A	444	427	1.55
41	A	389	374	2.59
42	A	279	269	40.47
43	A	278	268	67.52
44	A	251	242	23.29
45	A	236	227	2.29
46	A	224	216	2.85
47	A	118	114	4.05
48	A	73	70	3.94

Unscaled Zero Point Vibrational Energy (zpe) 36338.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 34983.0 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 B3PW91/6-311G*

A	B	C
0.16541	0.07576	0.05657

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	1.684	-0.010
H2	-1.817	1.620	-0.341
H3	-0.782	1.929	1.059
H4	-0.300	2.513	-0.538
O5	-2.090	-0.864	-0.234
H6	-2.571	-1.590	0.172
C7	-0.799	-0.798	0.354
H8	-0.870	-0.649	1.444
H9	-0.255	-1.737	0.181
C10	-0.045	0.369	-0.265
H11	-0.027	0.190	-1.350
C12	2.299	-0.728	-0.167
H13	3.335	-0.549	0.136
H14	1.991	-1.671	0.292
H15	2.296	-0.874	-1.252
C16	1.404	0.442	0.235
H17	1.845	1.370	-0.148
H18	1.402	0.548	1.329

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0910	1.0965	1.0944	2.8737	3.7361	2.5083	2.7499	3.4659	1.5273	2.1433	3.9137	4.6833	4.3611	4.1886	2.5236	2.6465	2.8000
H2	1.0910		1.7686	1.7711	2.5019	3.3376	2.7145	3.0387	3.7396	2.1707	2.5038	4.7420	5.6103	5.0730	4.8959	3.4777	3.6754	3.7816
H3	1.0965	1.7686		1.7675	3.3447	4.0465	2.8174	2.6083	3.8069	2.1752	3.0657	4.2491	4.8928	4.6085	4.7616	2.7691	2.9440	2.5980
H4	1.0944	1.7711	1.7675		3.8344	4.7433	3.4656	3.7754	4.3110	2.1761	2.4759	4.1710	4.8003	4.8421	4.3270	2.7915	2.4617	3.2009
O5	2.8737	2.5019	3.3447	3.8344		0.9608	1.4195	2.0856	2.0734	2.3885	2.5719	4.3915	5.4465	4.1927	4.5025	3.7588	4.5253	4.0777
H6	3.7361	3.3376	4.0465	4.7433	0.9608		1.9491	2.3231	2.3204	3.2269	3.4585	4.9575	5.9972	4.5641	5.1216	4.4642	5.3255	4.6575
C7	2.5083	2.7145	2.8174	3.4656	1.4195	1.9491		1.1031	1.0989	1.5219	2.1159	3.1426	4.1475	2.9241	3.4880	2.5306	3.4557	2.7582
H8	2.7499	3.0387	2.6083	3.7754	2.0856	2.3231	1.1031		1.7776	2.1545	3.0371	3.5562	4.4051	3.2493	4.1650	2.7966	3.7388	2.5705
H9	3.4659	3.7396	3.8069	4.3110	2.0734	2.3204	1.0989	1.7776		2.1636	2.4718	2.7686	3.7821	2.2499	3.0509	2.7390	3.7644	3.0473
C10	1.5273	2.1707	2.1752	2.1761	2.3885	3.2269	1.5219	2.1545	2.1636		1.0993	2.5897	3.5251	2.9356	2.8282	1.5342	2.1411	2.1603
H11	2.1433	2.5038	3.0657	2.4759	2.5719	3.4585	2.1159	3.0371	2.4718	1.0993		2.7660	3.7488	3.1985	2.5566	2.1497	2.5176	3.0569
C12	3.9137	4.7420	4.2491	4.1710	4.3915	4.9575	3.1426	3.5562	2.7686	2.5897	2.7660		1.0940	1.0935	1.0951	1.5267	2.1462	2.1609
H13	4.6833	5.6103	4.8928	4.8003	5.4465	5.9972	4.1475	4.4051	3.7821	3.5251	3.7488	1.0940		1.7581	1.7642	2.1727	2.4458	2.5223
H14	4.3611	5.0730	4.6085	4.8421	4.1927	4.5641	2.9241	3.2493	2.2499	2.9356	3.1985	1.0935	1.7581		1.7646	2.1935	3.0760	2.5190
H15	4.1886	4.8959	4.7616	4.3270	4.5025	5.1216	3.4880	4.1650	3.0509	2.8282	2.5566	1.0951	1.7642	1.7646		2.1770	2.5413	3.0795
C16	2.5236	3.4777	2.7691	2.7915	3.7588	4.4642	2.5306	2.7966	2.7390	1.5342	2.1497	1.5267	2.1727	2.1935	2.1770		1.0966	1.0989
H17	2.6465	3.6754	2.9440	2.4617	4.5253	5.3255	3.4557	3.7388	3.7644	2.1411	2.5176	2.1462	2.4458	3.0760	2.5413	1.0966		1.7469
H18	2.8000	3.7816	2.5980	3.2009	4.0777	4.6575	2.7582	2.5705	3.0473	2.1603	3.0569	2.1609	2.5223	2.5190	3.0795	1.0989	1.7469

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	110.696	C1	C10	H11	108.273
C1	C10	C16	111.041	H2	C1	H3	107.895
H2	C1	H4	108.279	H2	C1	C10	110.905
H3	C1	H4	107.558	H3	C1	C10	110.927
H4	C1	C10	111.136	O5	C7	H8	110.920
O5	C7	H9	110.185	O5	C7	C10	108.544
H6	O5	C7	108.398	C7	C10	H11	106.534
C7	C10	C16	111.799	H8	C7	H9	107.661
H8	C7	C10	109.284	H9	C7	C10	110.244
C10	C16	C12	115.577	C10	C16	H17	107.795
C10	C16	H18	109.141	H11	C10	C16	108.301
C12	C16	H17	108.689	C12	C16	H18	109.706
H13	C12	H14	106.965	H13	C12	H15	107.398
H13	C12	C16	110.920	H14	C12	H15	107.463
H14	C12	C16	112.631	H15	C12	C16	111.205
H17	C16	H18	105.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.645
2	H	0.247
3	H	0.206
4	H	0.217
5	O	-0.578
6	H	0.391
7	C	-0.169
8	H	0.185
9	H	0.203
10	C	-0.281
11	H	0.218
12	C	-0.656
13	H	0.224
14	H	0.217
15	H	0.220
16	C	-0.429
17	H	0.222
18	H	0.209

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

	x	y	z	Total
	0.388	-1.101	1.058	1.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.050	3.487	-2.664
y	3.487	-37.493	-1.691
z	-2.664	-1.691	-40.142

Traceless
	x	y	z
x	-1.233	3.487	-2.664
y	3.487	2.603	-1.691
z	-2.664	-1.691	-1.370

Polar
3z²-r²	-2.741
x²-y²	-2.557
xy	3.487
xz	-2.664
yz	-1.691

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>	215.367
(<r²>)^1/2	14.675

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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