CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-272.895878
Energy at 298.15K	-272.909215
Nuclear repulsion energy	258.210368

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3710	21.13
2	A	3158	3026	16.36
3	A	3134	3004	44.69
4	A	3128	2998	37.85
5	A	3118	2989	35.98
6	A	3076	2948	19.97
7	A	3053	2926	42.12
8	A	3047	2920	61.71
9	A	3040	2913	23.55
10	A	3029	2903	6.79
11	A	3019	2894	44.24
12	A	2970	2847	54.27
13	A	1530	1466	2.73
14	A	1518	1455	5.62
15	A	1515	1452	8.35
16	A	1509	1446	5.41
17	A	1502	1440	6.67
18	A	1492	1430	1.27
19	A	1461	1401	3.29
20	A	1423	1364	3.10
21	A	1412	1353	7.00
22	A	1394	1336	0.82
23	A	1367	1310	3.81
24	A	1331	1276	2.48
25	A	1305	1250	11.86
26	A	1275	1222	5.49
27	A	1251	1199	29.74
28	A	1190	1141	1.40
29	A	1177	1128	4.81
30	A	1136	1088	0.38
31	A	1096	1050	90.84
32	A	1055	1011	3.55
33	A	1029	986	14.94
34	A	979	939	7.20
35	A	930	892	1.87
36	A	923	884	2.01
37	A	831	796	4.09
38	A	766	734	5.81
39	A	496	476	6.49
40	A	443	425	1.50
41	A	388	372	1.99
42	A	278	266	5.37
43	A	264	253	34.22
44	A	247	236	67.48
45	A	233	223	2.83
46	A	222	212	11.41
47	A	119	114	4.00
48	A	77	74	4.20

Unscaled Zero Point Vibrational Energy (zpe) 36402.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 34888.4 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 B3PW91/6-31G**

A	B	C
0.16525	0.07546	0.05643

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	1.686	-0.012
H2	-1.815	1.623	-0.349
H3	-0.784	1.928	1.058
H4	-0.292	2.515	-0.537
O5	-2.093	-0.863	-0.237
H6	-2.577	-1.581	0.182
C7	-0.806	-0.799	0.355
H8	-0.874	-0.643	1.446
H9	-0.256	-1.739	0.192
C10	-0.044	0.368	-0.265
H11	-0.021	0.189	-1.350
C12	2.304	-0.727	-0.171
H13	3.336	-0.557	0.153
H14	1.982	-1.679	0.263
H15	2.316	-0.849	-1.260
C16	1.405	0.438	0.242
H17	1.846	1.372	-0.130
H18	1.397	0.530	1.338

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0923	1.0974	1.0952	2.8769	3.7350	2.5118	2.7496	3.4702	1.5296	2.1462	3.9176	4.6886	4.3606	4.1902	2.5272	2.6452	2.8086
H2	1.0923		1.7712	1.7752	2.5035	3.3360	2.7162	3.0402	3.7446	2.1724	2.5057	4.7457	5.6158	5.0689	4.8998	3.4815	3.6761	3.7890
H3	1.0974	1.7712		1.7698	3.3439	4.0373	2.8162	2.6018	3.8044	2.1755	3.0675	4.2540	4.8955	4.6142	4.7641	2.7708	2.9387	2.6054
H4	1.0952	1.7752	1.7698		3.8398	4.7455	3.4701	3.7746	4.3161	2.1780	2.4793	4.1695	4.8038	4.8373	4.3176	2.7930	2.4584	3.2106
O5	2.8769	2.5035	3.3439	3.8398		0.9626	1.4185	2.0903	2.0799	2.3913	2.5766	4.4002	5.4519	4.1865	4.5268	3.7628	4.5301	4.0749
H6	3.7350	3.3360	4.0373	4.7455	0.9626		1.9443	2.3193	2.3263	3.2283	3.4666	4.9685	6.0016	4.5616	5.1543	4.4653	5.3276	4.6466
C7	2.5118	2.7162	2.8162	3.4701	1.4185	1.9443		1.1046	1.1008	1.5259	2.1212	3.1552	4.1538	2.9252	3.5156	2.5357	3.4609	2.7542
H8	2.7496	3.0402	2.6018	3.7746	2.0903	2.3193	1.1046		1.7761	2.1548	3.0401	3.5673	4.4050	3.2605	4.1889	2.7952	3.7339	2.5588
H9	3.4702	3.7446	3.8044	4.3161	2.0799	2.3263	1.1008	1.7761		2.1668	2.4801	2.7773	3.7821	2.2408	3.0857	2.7387	3.7681	3.0323
C10	1.5296	2.1724	2.1755	2.1780	2.3913	3.2283	1.5259	2.1548	2.1668		1.1001	2.5924	3.5288	2.9280	2.8355	1.5362	2.1436	2.1614
H11	2.1462	2.5057	3.0675	2.4793	2.5766	3.4666	2.1212	3.0401	2.4801	1.1001		2.7634	3.7534	3.1788	2.5589	2.1520	2.5250	3.0586
C12	3.9176	4.7457	4.2540	4.1695	4.4002	4.9685	3.1552	3.5673	2.7773	2.5924	2.7634		1.0948	1.0946	1.0959	1.5285	2.1485	2.1634
H13	4.6886	5.6158	4.8955	4.8038	5.4519	6.0016	4.1538	4.4050	3.7821	3.5288	3.7534	1.0948		1.7613	1.7672	2.1741	2.4537	2.5187
H14	4.3606	5.0689	4.6142	4.8373	4.1865	4.5616	2.9252	3.2605	2.2408	2.9280	3.1788	1.0946	1.7613		1.7667	2.1939	3.0785	2.5250
H15	4.1902	4.8998	4.7641	4.3176	4.5268	5.1543	3.5156	4.1889	3.0857	2.8355	2.5589	1.0959	1.7672	1.7667		2.1777	2.5358	3.0815
C16	2.5272	3.4815	2.7708	2.7930	3.7628	4.4653	2.5357	2.7952	2.7387	1.5362	2.1520	1.5285	2.1741	2.1939	2.1777		1.0975	1.0998
H17	2.6452	3.6761	2.9387	2.4584	4.5301	5.3276	3.4609	3.7339	3.7681	2.1436	2.5250	2.1485	2.4537	3.0785	2.5358	1.0975		1.7500
H18	2.8086	3.7890	2.6054	3.2106	4.0749	4.6466	2.7542	2.5588	3.0323	2.1614	3.0586	2.1634	2.5187	2.5250	3.0815	1.0998	1.7500

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	110.586	C1	C10	H11	108.294
C1	C10	C16	111.040	H2	C1	H3	107.975
H2	C1	H4	108.489	H2	C1	C10	110.793
H3	C1	H4	107.645	H3	C1	C10	110.742
H4	C1	C10	111.074	O5	C7	H8	111.272
O5	C7	H9	110.661	O5	C7	C10	108.555
H6	O5	C7	107.948	C7	C10	H11	106.633
C7	C10	C16	111.805	H8	C7	H9	107.281
H8	C7	C10	108.950	H9	C7	C10	110.106
C10	C16	C12	115.536	C10	C16	H17	107.793
C10	C16	H18	109.041	H11	C10	C16	108.293
C12	C16	H17	108.692	C12	C16	H18	109.720
H13	C12	H14	107.119	H13	C12	H15	107.549
H13	C12	C16	110.862	H14	C12	H15	107.521
H14	C12	C16	112.469	H15	C12	C16	111.087
H17	C16	H18	105.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	H	0.152
3	H	0.115
4	H	0.120
5	O	-0.555
6	H	0.319
7	C	0.026
8	H	0.095
9	H	0.101
10	C	-0.117
11	H	0.127
12	C	-0.393
13	H	0.127
14	H	0.126
15	H	0.130
16	C	-0.230
17	H	0.123
18	H	0.116

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

	x	y	z	Total
	0.370	-0.983	1.000	1.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.181	3.125	-2.520
y	3.125	-36.936	-1.568
z	-2.520	-1.568	-39.512

Traceless
	x	y	z
x	-0.957	3.125	-2.520
y	3.125	2.411	-1.568
z	-2.520	-1.568	-1.454

Polar
3z²-r²	-2.908
x²-y²	-2.245
xy	3.125
xz	-2.520
yz	-1.568

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>	215.412
(<r²>)^1/2	14.677

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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