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	-272.875960
Energy at 298.15K	-272.889303
Nuclear repulsion energy	258.106472

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	3797	3633	17.78
2	A	3159	3022	16.92
3	A	3134	2998	47.56
4	A	3127	2991	39.69
5	A	3117	2982	37.35
6	A	3074	2941	21.61
7	A	3056	2923	43.14
8	A	3050	2918	57.58
9	A	3041	2909	36.00
10	A	3031	2899	9.32
11	A	3023	2892	37.04
12	A	2976	2847	54.17
13	A	1546	1479	2.28
14	A	1536	1469	6.04
15	A	1532	1465	9.53
16	A	1527	1461	5.17
17	A	1520	1454	7.14
18	A	1510	1444	1.38
19	A	1475	1411	3.70
20	A	1438	1376	3.65
21	A	1427	1365	6.31
22	A	1406	1345	1.03
23	A	1379	1319	4.18
24	A	1342	1284	2.35
25	A	1315	1258	13.54
26	A	1282	1227	6.17
27	A	1262	1208	29.94
28	A	1198	1146	1.22
29	A	1184	1133	4.84
30	A	1140	1091	0.79
31	A	1099	1051	87.95
32	A	1060	1014	2.72
33	A	1035	990	15.47
34	A	986	943	7.14
35	A	936	896	1.95
36	A	926	886	1.81
37	A	834	798	4.00
38	A	769	736	5.90
39	A	496	475	6.64
40	A	444	425	1.57
41	A	389	372	2.27
42	A	278	266	6.53
43	A	271	259	70.90
44	A	250	239	39.86
45	A	235	224	3.34
46	A	222	212	4.59
47	A	118	113	3.99
48	A	76	73	4.24

Unscaled Zero Point Vibrational Energy (zpe) 36512.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34931.1 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 B3PW91/6-31G*

A	B	C
0.16514	0.07544	0.05640

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	-0.777	1.687	-0.011
H2	-1.814	1.628	-0.354
H3	-0.788	1.925	1.061
H4	-0.286	2.517	-0.532
O5	-2.095	-0.861	-0.235
H6	-2.573	-1.593	0.176
C7	-0.805	-0.799	0.354
H8	-0.873	-0.646	1.446
H9	-0.259	-1.741	0.187
C10	-0.044	0.368	-0.266
H11	-0.021	0.190	-1.352
C12	2.304	-0.728	-0.170
H13	3.337	-0.556	0.151
H14	1.983	-1.679	0.269
H15	2.313	-0.854	-1.260
C16	1.405	0.438	0.241
H17	1.847	1.372	-0.133
H18	1.398	0.532	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		1.0933	1.0984	1.0963	2.8770	3.7439	2.5125	2.7522	3.4717	1.5300	2.1469	3.9180	4.6888	4.3619	4.1909	2.5268	2.6461	2.8081
H2	1.0933		1.7729	1.7765	2.5077	3.3516	2.7219	3.0491	3.7492	2.1744	2.5055	4.7479	5.6178	5.0737	4.9002	3.4830	3.6767	3.7920
H3	1.0984	1.7729		1.7716	3.3396	4.0434	2.8146	2.6014	3.8054	2.1768	3.0693	4.2561	4.8988	4.6147	4.7670	2.7733	2.9451	2.6068
H4	1.0963	1.7765	1.7716		3.8434	4.7566	3.4715	3.7766	4.3179	2.1785	2.4815	4.1678	4.7998	4.8372	4.3183	2.7892	2.4541	3.2052
O5	2.8770	2.5077	3.3396	3.8434		0.9664	1.4192	2.0896	2.0790	2.3919	2.5793	4.4017	5.4549	4.1900	4.5260	3.7638	4.5318	4.0762
H6	3.7439	3.3516	4.0434	4.7566	0.9664		1.9460	2.3236	2.3187	3.2315	3.4682	4.9655	6.0011	4.5582	5.1467	4.4673	5.3315	4.6512
C7	2.5125	2.7219	2.8146	3.4715	1.4192	1.9460		1.1050	1.1012	1.5259	2.1223	3.1543	4.1550	2.9255	3.5122	2.5358	3.4620	2.7557
H8	2.7522	3.0491	2.6014	3.7766	2.0896	2.3236	1.1050		1.7778	2.1565	3.0424	3.5659	4.4063	3.2577	4.1859	2.7962	3.7370	2.5608
H9	3.4717	3.7492	3.8054	4.3179	2.0790	2.3187	1.1012	1.7778		2.1679	2.4805	2.7792	3.7871	2.2448	3.0821	2.7422	3.7716	3.0387
C10	1.5300	2.1744	2.1768	2.1785	2.3919	3.2315	1.5259	2.1565	2.1679		1.1006	2.5929	3.5299	2.9303	2.8348	1.5366	2.1446	2.1628
H11	2.1469	2.5055	3.0693	2.4815	2.5793	3.4682	2.1223	3.0424	2.4805	1.1006		2.7653	3.7547	3.1843	2.5588	2.1528	2.5247	3.0605
C12	3.9180	4.7479	4.2561	4.1678	4.4017	4.9655	3.1543	3.5659	2.7792	2.5929	2.7653		1.0960	1.0956	1.0970	1.5290	2.1491	2.1639
H13	4.6888	5.6178	4.8988	4.7998	5.4549	6.0011	4.1550	4.4063	3.7871	3.5299	3.7547	1.0960		1.7635	1.7692	2.1748	2.4527	2.5202
H14	4.3619	5.0737	4.6147	4.8372	4.1900	4.5582	2.9255	3.2577	2.2448	2.9303	3.1843	1.0956	1.7635		1.7688	2.1949	3.0800	2.5243
H15	4.1909	4.9002	4.7670	4.3183	4.5260	5.1467	3.5122	4.1859	3.0821	2.8348	2.5588	1.0970	1.7692	1.7688		2.1788	2.5376	3.0831
C16	2.5268	3.4830	2.7733	2.7892	3.7638	4.4673	2.5358	2.7962	2.7422	1.5366	2.1528	1.5290	2.1748	2.1949	2.1788		1.0984	1.1006
H17	2.6461	3.6767	2.9451	2.4541	4.5318	5.3315	3.4620	3.7370	3.7716	2.1446	2.5247	2.1491	2.4527	3.0800	2.5376	1.0984		1.7520
H18	2.8081	3.7920	2.6068	3.2052	4.0762	4.6512	2.7557	2.5608	3.0387	2.1628	3.0605	2.1639	2.5202	2.5243	3.0831	1.1006	1.7520

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	110.610	C1	C10	H11	108.291
C1	C10	C16	110.974	H2	C1	H3	107.980
H2	C1	H4	108.448	H2	C1	C10	110.868
H3	C1	H4	107.652	H3	C1	C10	110.758
H4	C1	C10	111.012	O5	C7	H8	111.146
O5	C7	H9	110.511	O5	C7	C10	108.562
H6	O5	C7	107.806	C7	C10	H11	106.690
C7	C10	C16	111.790	H8	C7	H9	107.381
H8	C7	C10	109.058	H9	C7	C10	110.173
C10	C16	C12	115.520	C10	C16	H17	107.796
C10	C16	H18	109.076	H11	C10	C16	108.303
C12	C16	H17	108.654	C12	C16	H18	109.685
H13	C12	H14	107.155	H13	C12	H15	107.565
H13	C12	C16	110.812	H14	C12	H15	107.555
H14	C12	C16	112.451	H15	C12	C16	111.074
H17	C16	H18	105.638

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	C	-0.512	-0.493
2	H	0.194	0.151
3	H	0.154	0.108
4	H	0.160	0.100
5	O	-0.631	-0.631
6	H	0.405	0.419
7	C	-0.068	0.055
8	H	0.132	0.029
9	H	0.142	0.025
10	C	-0.131	0.295
11	H	0.162	0.020
12	C	-0.515	-0.281
13	H	0.168	0.089
14	H	0.166	0.067
15	H	0.168	0.068
16	C	-0.308	-0.119
17	H	0.162	0.056
18	H	0.153	0.041

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

	x	y	z	Total
	0.395	-1.016	0.999	1.479
CHELPG
AIM
ESP	0.399	-1.016	1.002	1.482

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.339	3.236	-2.512
y	3.236	-36.867	-1.590
z	-2.512	-1.590	-39.517

Traceless
	x	y	z
x	-1.147	3.236	-2.512
y	3.236	2.561	-1.590
z	-2.512	-1.590	-1.414

Polar
3z²-r²	-2.828
x²-y²	-2.472
xy	3.236
xz	-2.512
yz	-1.590

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>	215.534
(<r²>)^1/2	14.681

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-)