CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-270.257081
Energy at 298.15K	-270.270630
HF Energy	-269.676641
Nuclear repulsion energy	254.066848

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3347	0.36
2	A'	3155	3011	61.85
3	A'	3147	3004	41.75
4	A'	3091	2950	21.69
5	A'	3076	2936	17.71
6	A'	3071	2931	8.71
7	A'	3053	2914	25.21
8	A'	1634	1559	1.84
9	A'	1610	1536	9.52
10	A'	1606	1533	10.06
11	A'	1585	1512	3.58
12	A'	1499	1431	2.55
13	A'	1495	1427	5.99
14	A'	1439	1373	0.96
15	A'	1373	1310	17.36
16	A'	1278	1220	29.99
17	A'	1252	1195	1.85
18	A'	1175	1122	11.11
19	A'	1026	980	23.68
20	A'	999	954	18.47
21	A'	959	916	24.71
22	A'	788	753	6.01
23	A'	564	538	0.87
24	A'	407	388	5.47
25	A'	324	310	9.10
26	A'	262	250	0.03
27	A'	222	212	3.68
28	A"	3149	3006	5.40
29	A"	3145	3002	23.17
30	A"	3138	2995	23.94
31	A"	3087	2947	58.57
32	A"	3072	2932	7.86
33	A"	1599	1526	1.47
34	A"	1590	1517	0.63
35	A"	1480	1413	7.65
36	A"	1429	1364	1.74
37	A"	1382	1319	0.41
38	A"	1281	1223	0.41
39	A"	1208	1153	5.13
40	A"	1043	996	0.05
41	A"	1005	960	0.37
42	A"	971	926	1.23
43	A"	836	798	0.04
44	A"	378	360	0.18
45	A"	299	286	130.83
46	A"	258	247	3.73
47	A"	115	110	0.16
48	A"	64	61	11.35

Unscaled Zero Point Vibrational Energy (zpe) 37061.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 35375.5 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 MP2/3-21G

A	B	C
0.19714	0.06127	0.05498

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.249	-0.341	2.177
H2	1.249	-0.341	-2.177
H3	0.476	-1.680	-1.294
H4	0.476	-1.680	1.294
H5	2.243	-1.527	-1.297
H6	2.243	-1.527	1.297
H7	0.028	1.502	0.884
H8	0.028	1.502	-0.884
H9	-1.458	-0.498	-0.890
H10	-1.458	-0.498	0.890
C11	1.304	-0.963	-1.275
C12	1.304	-0.963	1.275
C13	0.000	0.854	0.000
C14	-1.359	0.138	0.000
H15	-3.256	0.805	0.000
O16	-2.357	1.226	0.000
H17	2.124	0.568	0.000
C18	1.238	-0.082	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		4.3530	3.7996	1.7798	3.8031	1.7798	2.5608	3.7760	4.0928	3.0006	3.5073	1.0964	2.7795	3.4304	5.1330	4.4940	2.5160	2.1919
H2	4.3530		1.7798	3.7996	1.7798	3.8031	3.7760	2.5608	3.0006	4.0928	1.0964	3.5073	2.7795	3.4304	5.1330	4.4940	2.5160	2.1919
H3	3.7996	1.7798		2.5889	1.7745	3.1411	3.8827	3.2397	2.3017	3.1472	1.0957	2.7931	2.8851	2.8890	4.6670	4.2597	3.0736	2.1929
H4	1.7798	3.7996	2.5889		3.1411	1.7745	3.2397	3.8827	3.1472	2.3017	2.7931	1.0957	2.8851	2.8890	4.6670	4.2597	3.0736	2.1929
H5	3.8031	1.7798	1.7745	3.1411		2.5949	4.3409	3.7753	3.8629	4.4204	1.0963	2.7961	3.5193	4.1753	6.1132	5.5161	2.4672	2.1867
H6	1.7798	3.8031	3.1411	1.7745	2.5949		3.7753	4.3409	4.4204	3.8629	2.7961	1.0963	3.5193	4.1753	6.1132	5.5161	2.4672	2.1867
H7	2.5608	3.7760	3.8827	3.2397	4.3409	3.7753		1.7690	3.0592	2.4920	3.5165	2.8028	1.0970	2.1376	3.4725	2.5592	2.4588	2.1808
H8	3.7760	2.5608	3.2397	3.8827	3.7753	4.3409	1.7690		2.4920	3.0592	2.8028	3.5165	1.0970	2.1376	3.4725	2.5592	2.4588	2.1808
H9	4.0928	3.0006	2.3017	3.1472	3.8629	4.4204	3.0592	2.4920		1.7797	2.8264	3.5393	2.1784	1.0982	2.3931	2.1386	3.8413	2.8687
H10	3.0006	4.0928	3.1472	2.3017	4.4204	3.8629	2.4920	3.0592	1.7797		3.5393	2.8264	2.1784	1.0982	2.3931	2.1386	3.8413	2.8687
C11	3.5073	1.0964	1.0957	2.7931	1.0963	2.7961	3.5165	2.8028	2.8264	3.5393		2.5498	2.5741	3.1507	5.0543	4.4517	2.1545	1.5508
C12	1.0964	3.5073	2.7931	1.0957	2.7961	1.0963	2.8028	3.5165	3.5393	2.8264	2.5498		2.5741	3.1507	5.0543	4.4517	2.1545	1.5508
C13	2.7795	2.7795	2.8851	2.8851	3.5193	3.5193	1.0970	1.0970	2.1784	2.1784	2.5741	2.5741		1.5364	3.2568	2.3864	2.1429	1.5520
C14	3.4304	3.4304	2.8890	2.8890	4.1753	4.1753	2.1376	2.1376	1.0982	1.0982	3.1507	3.1507	1.5364		2.0113	1.4765	3.5094	2.6062
H15	5.1330	5.1330	4.6670	4.6670	6.1132	6.1132	3.4725	3.4725	2.3931	2.3931	5.0543	5.0543	3.2568	2.0113		0.9927	5.3855	4.5810
O16	4.4940	4.4940	4.2597	4.2597	5.5161	5.5161	2.5592	2.5592	2.1386	2.1386	4.4517	4.4517	2.3864	1.4765	0.9927		4.5290	3.8256
H17	2.5160	2.5160	3.0736	3.0736	2.4672	2.4672	2.4588	2.4588	3.8413	3.8413	2.1545	2.1545	2.1429	3.5094	5.3855	4.5290		1.0993
C18	2.1919	2.1919	2.1929	2.1929	2.1867	2.1867	2.1808	2.1808	2.8687	2.8687	1.5508	1.5508	1.5520	2.6062	4.5810	3.8256	1.0993

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	108.569	H1	C12	H6	108.523
H1	C12	C18	110.617	H2	C11	H3	108.569
H2	C11	H5	108.523	H2	C11	C18	110.617
H3	C11	H5	108.100	H3	C11	C18	110.745
H4	C12	H6	108.100	H4	C12	C18	110.745
H5	C11	C18	110.210	H6	C12	C18	110.210
H7	C13	H8	107.475	H7	C13	C14	107.359
H7	C13	C18	109.630	H8	C13	C14	107.359
H8	C13	C18	109.630	H9	C14	H10	108.250
H9	C14	C13	110.445	H9	C14	O16	111.481
H10	C14	C13	110.445	H10	C14	O16	111.481
C11	C18	C12	110.592	C11	C18	C13	112.115
C11	C18	H17	107.562	C12	C18	C13	112.115
C12	C18	H17	107.562	C13	C14	O16	104.738
C13	C18	H17	106.602	C14	C13	C18	115.098
C14	O16	H15	107.461

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	H	0.181	0.102
2	H	0.181	0.102
3	H	0.174	0.099
4	H	0.174	0.099
5	H	0.181	0.103
6	H	0.181	0.103
7	H	0.197	0.081
8	H	0.197	0.081
9	H	0.163	-0.020
10	H	0.163	-0.020
11	C	-0.510	-0.410
12	C	-0.510	-0.410
13	C	-0.356	-0.267
14	C	-0.114	0.328
15	H	0.339	0.386
16	O	-0.569	-0.637
17	H	0.194	-0.012
18	C	-0.265	0.293

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

	x	y	z	Total
	-0.315	-1.651	0.000	1.680
CHELPG
AIM
ESP	-0.304	-1.662	0.000	1.690

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.782	3.675	0.000
y	3.675	-44.278	0.000
z	0.000	0.000	-41.023

Traceless
	x	y	z
x	6.869	3.675	0.000
y	3.675	-5.875	0.000
z	0.000	0.000	-0.994

Polar
3z²-r²	-1.988
x²-y²	8.496
xy	3.675
xz	0.000
yz	0.000

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

	x	y	z
x	8.663	-0.563	0.000
y	-0.563	7.454	0.000
z	0.000	0.000	7.385

<r²> (average value of r²) Å²

<r²>	226.353
(<r²>)^1/2	15.045

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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