CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-51.463507
Energy at 298.15K	-51.476732
Nuclear repulsion energy	147.726749

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3671	10.86
2	A	3109	3014	28.95
3	A	3084	2990	80.72
4	A	3075	2981	67.55
5	A	3066	2973	58.49
6	A	3032	2939	27.71
7	A	3016	2924	137.23
8	A	3011	2919	24.32
9	A	3006	2914	21.82
10	A	2998	2906	23.35
11	A	2990	2899	11.30
12	A	2954	2864	58.27
13	A	1527	1480	1.79
14	A	1521	1475	7.04
15	A	1516	1470	9.11
16	A	1512	1465	4.46
17	A	1505	1459	7.50
18	A	1496	1450	1.18
19	A	1454	1409	2.53
20	A	1421	1378	3.09
21	A	1413	1370	4.64
22	A	1387	1344	1.44
23	A	1362	1320	3.51
24	A	1325	1284	2.97
25	A	1297	1257	13.32
26	A	1263	1224	4.20
27	A	1244	1206	37.63
28	A	1175	1139	1.27
29	A	1165	1129	4.19
30	A	1112	1078	7.72
31	A	1051	1019	79.67
32	A	1026	994	0.33
33	A	1013	982	25.53
34	A	968	939	3.69
35	A	922	894	1.39
36	A	901	873	0.72
37	A	815	790	3.87
38	A	754	731	5.10
39	A	483	469	7.97
40	A	436	422	1.57
41	A	380	369	2.13
42	A	270	262	3.57
43	A	267	259	73.39
44	A	245	237	43.95
45	A	228	221	2.62
46	A	218	211	2.46
47	A	111	108	4.52
48	A	68	66	4.15

Unscaled Zero Point Vibrational Energy (zpe) 35988.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34887.2 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/CEP-121G*

A	B	C
0.16148	0.07384	0.05525

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	1.715	-0.023
H2	-1.816	1.661	-0.364
H3	-0.783	1.967	1.048
H4	-0.280	2.537	-0.556
O5	-2.120	-0.870	-0.259
H6	-2.592	-1.619	0.137
C7	-0.820	-0.792	0.364
H8	-0.921	-0.622	1.452
H9	-0.276	-1.739	0.218
C10	-0.043	0.376	-0.268
H11	-0.015	0.190	-1.354
C12	2.329	-0.731	-0.177
H13	3.362	-0.560	0.152
H14	2.007	-1.691	0.247
H15	2.342	-0.839	-1.271
C16	1.417	0.441	0.254
H17	1.861	1.380	-0.107
H18	1.407	0.517	1.353

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	1.1005	1.0985	2.9224	3.7990	2.5374	2.7670	3.4987	1.5459	2.1626	3.9558	4.7263	4.4069	4.2194	2.5516	2.6607	2.8460
H2	1.0949		1.7761	1.7786	2.5514	3.4072	2.7462	3.0510	3.7779	2.1915	2.5275	4.7889	5.6581	5.1209	4.9355	3.5101	3.6971	3.8270
H3	1.1005	1.7761		1.7748	3.3978	4.1185	2.8434	2.6239	3.8320	2.1933	3.0851	4.2966	4.9368	4.6696	4.7972	2.7923	2.9444	2.6442
H4	1.0985	1.7786	1.7748		3.8834	4.8057	3.4963	3.7974	4.3460	2.1926	2.4933	4.1986	4.8332	4.8733	4.3338	2.8156	2.4751	3.2516
O5	2.9224	2.5514	3.3978	3.8834		0.9695	1.4434	2.1036	2.0932	2.4220	2.5986	4.4514	5.5062	4.2380	4.5749	3.8065	4.5758	4.1185
H6	3.7990	3.4072	4.1185	4.8057	0.9695		1.9683	2.3485	2.3202	3.2620	3.4834	5.0099	6.0477	4.6011	5.1895	4.5085	5.3747	4.6941
C7	2.5374	2.7462	2.8434	3.4963	1.4434	1.9683		1.1057	1.1016	1.5394	2.1366	3.1954	4.1942	2.9687	3.5597	2.5568	3.4833	2.7665
H8	2.7670	3.0510	2.6239	3.7974	2.1036	2.3485	1.1057		1.7851	2.1740	3.0583	3.6368	4.4768	3.3420	4.2550	2.8337	3.7656	2.5936
H9	3.4987	3.7779	3.8320	4.3460	2.0932	2.3202	1.1016	1.7851		2.1835	2.5026	2.8213	3.8257	2.2843	3.1436	2.7610	3.7960	3.0356
C10	1.5459	2.1915	2.1933	2.1926	2.4220	3.2620	1.5394	2.1740	2.1835		1.1019	2.6191	3.5568	2.9566	2.8581	1.5519	2.1591	2.1803
H11	2.1626	2.5275	3.0851	2.4933	2.5986	3.4834	2.1366	3.0583	2.5026	1.1019		2.7796	3.7733	3.1921	2.5730	2.1678	2.5486	3.0759
C12	3.9558	4.7889	4.2966	4.1986	4.4514	5.0099	3.1954	3.6368	2.8213	2.6191	2.7796		1.0981	1.0975	1.0989	1.5463	2.1634	2.1794
H13	4.7263	5.6581	4.9368	4.8332	5.5062	6.0477	4.1942	4.4768	3.8257	3.5568	3.7733	1.0981		1.7674	1.7728	2.1905	2.4667	2.5352
H14	4.4069	5.1209	4.6696	4.8733	4.2380	4.6011	2.9687	3.3420	2.2843	2.9566	3.1921	1.0975	1.7674		1.7722	2.2121	3.0947	2.5413
H15	4.2194	4.9355	4.7972	4.3338	4.5749	5.1895	3.5597	4.2550	3.1436	2.8581	2.5730	1.0989	1.7728	1.7722		2.1952	2.5517	3.0982
C16	2.5516	3.5101	2.7923	2.8156	3.8065	4.5085	2.5568	2.8337	2.7610	1.5519	2.1678	1.5463	2.1905	2.2121	2.1952		1.1000	1.1022
H17	2.6607	3.6971	2.9444	2.4751	4.5758	5.3747	3.4833	3.7656	3.7960	2.1591	2.5486	2.1634	2.4667	3.0947	2.5517	1.1000		1.7561
H18	2.8460	3.8270	2.6442	3.2516	4.1185	4.6941	2.7665	2.5936	3.0356	2.1803	3.0759	2.1794	2.5352	2.5413	3.0982	1.1022	1.7561

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	110.654	C1	C10	H11	108.349
C1	C10	C16	110.908	H2	C1	H3	107.992
H2	C1	H4	108.369	H2	C1	C10	111.013
H3	C1	H4	107.627	H3	C1	C10	110.823
H4	C1	C10	110.889	O5	C7	H8	110.522
O5	C7	H9	109.940	O5	C7	C10	108.535
H6	O5	C7	107.697	C7	C10	H11	106.810
C7	C10	C16	111.602	H8	C7	H9	107.947
H8	C7	C10	109.456	H9	C7	C10	110.441
C10	C16	C12	115.418	C10	C16	H17	107.798
C10	C16	H18	109.294	H11	C10	C16	108.350
C12	C16	H17	108.502	C12	C16	H18	109.603
H13	C12	H14	107.213	H13	C12	H15	107.590
H13	C12	C16	110.716	H14	C12	H15	107.580
H14	C12	C16	112.480	H15	C12	C16	111.040
H17	C16	H18	105.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.573
2	H	0.195
3	H	0.142
4	H	0.161
5	O	-0.563
6	H	0.398
7	C	-0.178
8	H	0.118
9	H	0.139
10	C	0.057
11	H	0.142
12	C	-0.546
13	H	0.169
14	H	0.154
15	H	0.160
16	C	-0.272
17	H	0.158
18	H	0.139

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

	x	y	z	Total
	0.502	-1.048	1.050	1.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.813	3.415	-2.638
y	3.415	-37.862	-1.702
z	-2.638	-1.702	-40.531

Traceless
	x	y	z
x	-1.617	3.415	-2.638
y	3.415	2.810	-1.702
z	-2.638	-1.702	-1.194

Polar
3z²-r²	-2.387
x²-y²	-2.951
xy	3.415
xz	-2.638
yz	-1.702

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

	x	y	z
x	10.538	-0.093	0.000
y	-0.093	9.736	-0.107
z	0.000	-0.107	8.667

<r²> (average value of r²) Å²

<r²>	182.680
(<r²>)^1/2	13.516

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

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