CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-271.113993
Energy at 298.15K	-271.127285
Nuclear repulsion energy	254.006850

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3322	3.92
2	A'	3051	3023	61.43
3	A'	3050	3022	45.10
4	A'	2988	2961	22.42
5	A'	2976	2949	19.33
6	A'	2965	2938	8.37
7	A'	2902	2876	45.81
8	A'	1542	1528	0.75
9	A'	1527	1513	15.04
10	A'	1524	1510	12.50
11	A'	1499	1485	3.61
12	A'	1425	1412	0.40
13	A'	1416	1403	10.14
14	A'	1365	1352	0.03
15	A'	1308	1296	29.92
16	A'	1229	1218	15.87
17	A'	1191	1180	7.03
18	A'	1122	1112	5.97
19	A'	994	985	28.60
20	A'	974	965	27.81
21	A'	933	925	24.70
22	A'	782	775	6.32
23	A'	541	536	0.87
24	A'	388	385	5.43
25	A'	313	310	8.32
26	A'	246	244	0.35
27	A'	211	209	2.79
28	A"	3048	3020	21.35
29	A"	3044	3016	0.27
30	A"	3032	3005	28.00
31	A"	2973	2946	33.58
32	A"	2928	2901	56.40
33	A"	1512	1498	1.79
34	A"	1503	1489	0.53
35	A"	1399	1386	12.92
36	A"	1354	1342	2.82
37	A"	1312	1300	0.59
38	A"	1219	1208	1.59
39	A"	1147	1136	3.55
40	A"	994	985	0.01
41	A"	964	955	0.12
42	A"	931	923	2.17
43	A"	805	798	0.30
44	A"	360	357	0.23
45	A"	306	303	121.28
46	A"	233	231	1.27
47	A"	109	108	0.34
48	A"	63	63	8.73

Unscaled Zero Point Vibrational Energy (zpe) 35523.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35200.2 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 PBEPBE/3-21G

A	B	C
0.19668	0.06158	0.05529

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.224	-0.420	2.184
H2	1.224	-0.420	-2.184
H3	0.341	-1.701	-1.293
H4	0.341	-1.701	1.293
H5	2.128	-1.688	-1.294
H6	2.128	-1.688	1.294
H7	0.129	1.508	0.891
H8	0.129	1.508	-0.891
H9	-1.469	-0.412	-0.898
H10	-1.469	-0.412	0.898
C11	1.229	-1.045	-1.272
C12	1.229	-1.045	1.272
C13	0.060	0.856	0.000
C14	-1.342	0.229	0.000
H15	-3.195	0.991	0.000
O16	-2.264	1.375	0.000
H17	2.168	0.429	0.000
C18	1.229	-0.162	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		4.3680	3.8098	1.7929	3.8110	1.7930	2.5665	3.7912	4.0930	2.9840	3.5121	1.1052	2.7848	3.4319	5.1270	4.4900	2.5262	2.1992
H2	4.3680		1.7929	3.8098	1.7930	3.8110	3.7912	2.5665	2.9840	4.0930	1.1052	3.5121	2.7848	3.4319	5.1270	4.4900	2.5262	2.1992
H3	3.8098	1.7929		2.5870	1.7871	3.1450	3.8879	3.2410	2.2564	3.1209	1.1052	2.7935	2.8796	2.8693	4.6282	4.2335	3.0903	2.1983
H4	1.7929	3.8098	2.5870		3.1450	1.7871	3.2410	3.8879	3.1209	2.2564	2.7935	1.1052	2.8796	2.8693	4.6282	4.2335	3.0903	2.1983
H5	3.8110	1.7930	1.7871	3.1450		2.5890	4.3570	3.7906	3.8365	4.4012	1.1051	2.7944	3.5249	4.1704	6.0975	5.5087	2.4819	2.1934
H6	1.7930	3.8110	3.1450	1.7871	2.5890		3.7906	4.3570	4.4012	3.8365	2.7944	1.1051	3.5249	4.1704	6.0975	5.5087	2.4819	2.1934
H7	2.5665	3.7912	3.8879	3.2410	4.3570	3.7906		1.7826	3.0730	2.4981	3.5221	2.8054	1.1063	2.1434	3.4798	2.5573	2.4722	2.1892
H8	3.7912	2.5665	3.2410	3.8879	3.7906	4.3570	1.7826		2.4981	3.0730	2.8054	3.5221	1.1063	2.1434	3.4798	2.5573	2.4722	2.1892
H9	4.0930	2.9840	2.2564	3.1209	3.8365	4.4012	3.0730	2.4981		1.7968	2.7963	3.5201	2.1798	1.1113	2.3990	2.1529	3.8390	2.8548
H10	2.9840	4.0930	3.1209	2.2564	4.4012	3.8365	2.4981	3.0730	1.7968		3.5201	2.7963	2.1798	1.1113	2.3990	2.1529	3.8390	2.8548
C11	3.5121	1.1052	1.1052	2.7935	1.1051	2.7944	3.5221	2.8054	2.7963	3.5201		2.5444	2.5690	3.1393	5.0333	4.4360	2.1613	1.5484
C12	1.1052	3.5121	2.7935	1.1052	2.7944	1.1051	2.8054	3.5221	3.5201	2.7963	2.5444		2.5690	3.1393	5.0333	4.4360	2.1613	1.5484
C13	2.7848	2.7848	2.8796	2.8796	3.5249	3.5249	1.1063	1.1063	2.1798	2.1798	2.5690	2.5690		1.5355	3.2568	2.3808	2.1508	1.5509
C14	3.4319	3.4319	2.8693	2.8693	4.1704	4.1704	2.1434	2.1434	1.1113	1.1113	3.1393	3.1393	1.5355		2.0027	1.4706	3.5155	2.6013
H15	5.1270	5.1270	4.6282	4.6282	6.0975	6.0975	3.4798	3.4798	2.3990	2.3990	5.0333	5.0333	3.2568	2.0027		1.0066	5.3914	4.5717
O16	4.4900	4.4900	4.2335	4.2335	5.5087	5.5087	2.5573	2.5573	2.1529	2.1529	4.4360	4.4360	2.3808	1.4706	1.0066		4.5314	3.8167
H17	2.5262	2.5262	3.0903	3.0903	2.4819	2.4819	2.4722	2.4722	3.8390	3.8390	2.1613	2.1613	2.1508	3.5155	5.3914	4.5314		1.1089
C18	2.1992	2.1992	2.1983	2.1983	2.1934	2.1934	2.1892	2.1892	2.8548	2.8548	1.5484	1.5484	1.5509	2.6013	4.5717	3.8167	1.1089

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	108.417	H1	C12	H6	108.430
H1	C12	C18	110.841	H2	C11	H3	108.417
H2	C11	H5	108.430	H2	C11	C18	110.841
H3	C11	H5	107.905	H3	C11	C18	110.765
H4	C12	H6	107.905	H4	C12	C18	110.765
H5	C11	C18	110.389	H6	C12	C18	110.389
H7	C13	H8	107.346	H7	C13	C14	107.336
H7	C13	C18	109.823	H8	C13	C14	107.336
H8	C13	C18	109.823	H9	C14	H10	107.888
H9	C14	C13	109.850	H9	C14	O16	112.250
H10	C14	C13	109.850	H10	C14	O16	112.250
C11	C18	C12	110.491	C11	C18	C13	111.976
C11	C18	H17	107.697	C12	C18	C13	111.976
C12	C18	H17	107.697	C13	C14	O16	104.725
C13	C18	H17	106.745	C14	C13	C18	114.881
C14	O16	H15	106.383

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.200
2	H	0.200
3	H	0.195
4	H	0.195
5	H	0.200
6	H	0.200
7	H	0.212
8	H	0.212
9	H	0.182
10	H	0.182
11	C	-0.572
12	C	-0.572
13	C	-0.382
14	C	-0.196
15	H	0.328
16	O	-0.518
17	H	0.210
18	C	-0.275

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

	x	y	z	Total
	-0.443	-1.456	0.000	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.220	2.692	0.000
y	2.692	-43.240	0.000
z	0.000	0.000	-39.927

Traceless
	x	y	z
x	7.364	2.692	0.000
y	2.692	-6.167	0.000
z	0.000	0.000	-1.197

Polar
3z²-r²	-2.395
x²-y²	9.021
xy	2.692
xz	0.000
yz	0.000

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

	x	y	z
x	9.169	-0.768	0.000
y	-0.768	7.966	0.000
z	0.000	0.000	7.783

<r²> (average value of r²) Å²

<r²>	224.869
(<r²>)^1/2	14.996

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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