CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-273.096664
Energy at 298.15K	-273.109979
HF Energy	-273.096664
Nuclear repulsion energy	256.023999

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3696	27.30
2	A'	3087	2971	75.07
3	A'	3087	2971	56.41
4	A'	3029	2915	1.81
5	A'	3025	2912	58.36
6	A'	3002	2890	11.45
7	A'	2989	2878	39.14
8	A'	1529	1472	1.21
9	A'	1511	1455	7.76
10	A'	1510	1453	10.72
11	A'	1492	1436	2.93
12	A'	1454	1399	2.47
13	A'	1426	1373	3.83
14	A'	1383	1331	0.89
15	A'	1336	1286	22.82
16	A'	1242	1196	27.62
17	A'	1204	1159	3.61
18	A'	1126	1084	3.67
19	A'	1049	1009	98.23
20	A'	993	956	6.34
21	A'	954	918	12.37
22	A'	795	766	5.12
23	A'	557	537	1.41
24	A'	406	390	6.16
25	A'	326	314	4.99
26	A'	244	235	0.14
27	A'	207	200	1.81
28	A"	3085	2970	24.25
29	A"	3081	2965	0.52
30	A"	3063	2948	49.90
31	A"	3023	2910	53.68
32	A"	3014	2901	7.90
33	A"	1499	1443	1.18
34	A"	1489	1433	0.47
35	A"	1406	1354	7.52
36	A"	1374	1323	1.81
37	A"	1324	1275	0.03
38	A"	1249	1202	0.00
39	A"	1177	1133	4.96
40	A"	1003	966	0.04
41	A"	967	931	0.01
42	A"	932	897	0.44
43	A"	796	766	0.09
44	A"	366	352	0.00
45	A"	263	253	101.46
46	A"	228	220	3.14
47	A"	104	100	0.11
48	A"	70	67	9.94

Unscaled Zero Point Vibrational Energy (zpe) 36155.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34803.6 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/Def2TZVPP

A	B	C
0.20108	0.06173	0.05530

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.205	-0.491	2.170
H2	1.205	-0.491	-2.170
H3	0.325	-1.756	-1.311
H4	0.325	-1.756	1.311
H5	2.082	-1.748	-1.297
H6	2.082	-1.748	1.297
H7	0.214	1.478	0.875
H8	0.214	1.478	-0.875
H9	-1.544	-0.284	-0.884
H10	-1.544	-0.284	0.884
C11	1.200	-1.105	-1.266
C12	1.200	-1.105	1.266
C13	0.091	0.834	0.000
C14	-1.347	0.332	0.000
H15	-3.122	1.181	0.000
O16	-2.207	1.475	0.000
H17	2.144	0.317	0.000
C18	1.200	-0.239	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3394	3.8058	1.7638	3.7901	1.7629	2.5572	3.7589	4.1140	3.0417	3.4903	1.0918	2.7756	3.4494	5.1217	4.4962	2.4985	2.1844
H2	4.3394		1.7638	3.8058	1.7629	3.7901	3.7589	2.5572	3.0417	4.1140	1.0918	3.4903	2.7756	3.4494	5.1217	4.4962	2.4985	2.1844
H3	3.8058	1.7638		2.6210	1.7566	3.1441	3.9043	3.2649	2.4167	3.2365	1.0915	2.7982	2.9114	2.9784	4.7145	4.3086	3.0532	2.1874
H4	1.7638	3.8058	2.6210		3.1441	1.7566	3.2649	3.9043	3.2365	2.4167	2.7982	1.0915	2.9114	2.9784	4.7145	4.3086	3.0532	2.1874
H5	3.7901	1.7629	1.7566	3.1441		2.5943	4.3141	3.7515	3.9315	4.4770	1.0916	2.7861	3.5082	4.2145	6.1108	5.5189	2.4396	2.1765
H6	1.7629	3.7901	3.1441	1.7566	2.5943		3.7515	4.3141	4.4770	3.9315	2.7861	1.0916	3.5082	4.2145	6.1108	5.5189	2.4396	2.1765
H7	2.5572	3.7589	3.9043	3.2649	4.3141	3.7515		1.7492	3.0473	2.4886	3.4968	2.7923	1.0933	2.1246	3.4614	2.5737	2.4158	2.1644
H8	3.7589	2.5572	3.2649	3.9043	3.7515	4.3141	1.7492		2.4886	3.0473	2.7923	3.4968	1.0933	2.1246	3.4614	2.5737	2.4158	2.1644
H9	4.1140	3.0417	2.4167	3.2365	3.9315	4.4770	3.0473	2.4886		1.7682	2.8894	3.5815	2.1687	1.0953	2.3281	2.0772	3.8391	2.8831
H10	3.0417	4.1140	3.2365	2.4167	4.4770	3.9315	2.4886	3.0473	1.7682		3.5815	2.8894	2.1687	1.0953	2.3281	2.0772	3.8391	2.8831
C11	3.4903	1.0918	1.0915	2.7982	1.0916	2.7861	3.4968	2.7923	2.8894	3.5815		2.5327	2.5671	3.1866	5.0509	4.4570	2.1251	1.5342
C12	1.0918	3.4903	2.7982	1.0915	2.7861	1.0916	2.7923	3.4968	3.5815	2.8894	2.5327		2.5671	3.1866	5.0509	4.4570	2.1251	1.5342
C13	2.7756	2.7756	2.9114	2.9114	3.5082	3.5082	1.0933	1.0933	2.1687	2.1687	2.5671	2.5671		1.5231	3.2322	2.3858	2.1162	1.5424
C14	3.4494	3.4494	2.9784	2.9784	4.2145	4.2145	2.1246	2.1246	1.0953	1.0953	3.1866	3.1866	1.5231		1.9681	1.4304	3.4904	2.6101
H15	5.1217	5.1217	4.7145	4.7145	6.1108	6.1108	3.4614	3.4614	2.3281	2.3281	5.0509	5.0509	3.2322	1.9681		0.9613	5.3361	4.5496
O16	4.4962	4.4962	4.3086	4.3086	5.5189	5.5189	2.5737	2.5737	2.0772	2.0772	4.4570	4.4570	2.3858	1.4304	0.9613		4.5016	3.8135
H17	2.4985	2.4985	3.0532	3.0532	2.4396	2.4396	2.4158	2.4158	3.8391	3.8391	2.1251	2.1251	2.1162	3.4904	5.3361	4.5016		1.0950
C18	2.1844	2.1844	2.1874	2.1874	2.1765	2.1765	2.1644	2.1644	2.8831	2.8831	1.5342	1.5342	1.5424	2.6101	4.5496	3.8135	1.0950

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	107.772	H1	C12	H6	107.688
H1	C12	C18	111.458	H2	C11	H3	107.772
H2	C11	H5	107.688	H2	C11	C18	111.458
H3	C11	H5	107.150	H3	C11	C18	111.721
H4	C12	H6	107.150	H4	C12	C18	111.721
H5	C11	C18	110.845	H6	C12	C18	110.845
H7	C13	H8	106.249	H7	C13	C14	107.454
H7	C13	C18	109.222	H8	C13	C14	107.454
H8	C13	C18	109.222	H9	C14	H10	107.649
H9	C14	C13	110.788	H9	C14	O16	109.950
H10	C14	C13	110.788	H10	C14	O16	109.950
C11	C18	C12	111.259	C11	C18	C13	113.103
C11	C18	H17	106.657	C12	C18	C13	113.103
C12	C18	H17	106.657	C13	C14	O16	107.726
C13	C18	H17	105.455	C14	C13	C18	116.737
C14	O16	H15	109.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	H	0.082
2	H	0.082
3	H	0.068
4	H	0.068
5	H	0.080
6	H	0.080
7	H	0.063
8	H	0.063
9	H	0.076
10	H	0.076
11	C	-0.276
12	C	-0.276
13	C	-0.076
14	C	-0.039
15	H	0.174
16	O	-0.342
17	H	0.037
18	C	0.060

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

	x	y	z	Total
	-0.263	-1.392	0.000	1.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.433	2.774	0.000
y	2.774	-44.533	0.000
z	0.000	0.000	-40.939

Traceless
	x	y	z
x	7.303	2.774	0.000
y	2.774	-6.346	0.000
z	0.000	0.000	-0.956

Polar
3z²-r²	-1.912
x²-y²	9.099
xy	2.774
xz	0.000
yz	0.000

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

	x	y	z
x	10.507	-0.857	0.000
y	-0.857	9.727	0.000
z	0.000	0.000	9.636

<r²> (average value of r²) Å²

<r²>	224.813
(<r²>)^1/2	14.994

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: B3LYP/Def2TZVPP

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, 3-methyl-)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)