CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.386315
Energy at 298.15K	-51.399633
Nuclear repulsion energy	145.935725

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'	3656	3563	2.96
2	A'	3065	2986	139.19
3	A'	3064	2986	80.22
4	A'	2999	2922	36.77
5	A'	2980	2904	56.94
6	A'	2967	2891	13.85
7	A'	2963	2887	39.97
8	A'	1540	1501	2.09
9	A'	1531	1492	10.94
10	A'	1530	1491	11.45
11	A'	1512	1473	5.79
12	A'	1446	1409	2.02
13	A'	1435	1399	7.23
14	A'	1384	1349	1.24
15	A'	1332	1299	16.35
16	A'	1223	1192	17.76
17	A'	1210	1179	11.11
18	A'	1126	1097	14.50
19	A'	1021	995	44.94
20	A'	976	951	52.03
21	A'	951	927	13.28
22	A'	783	763	6.91
23	A'	550	536	1.57
24	A'	394	384	7.34
25	A'	316	308	8.18
26	A'	244	238	0.12
27	A'	204	198	2.94
28	A"	3061	2983	73.51
29	A"	3056	2978	0.57
30	A"	3051	2973	49.27
31	A"	3011	2934	38.83
32	A"	2972	2897	42.41
33	A"	1521	1482	1.79
34	A"	1511	1472	0.89
35	A"	1418	1382	10.96
36	A"	1371	1336	2.91
37	A"	1319	1285	0.23
38	A"	1237	1205	0.36
39	A"	1170	1141	5.96
40	A"	1002	976	0.02
41	A"	970	945	0.01
42	A"	933	909	0.79
43	A"	803	783	0.14
44	A"	362	353	0.21
45	A"	285	278	155.54
46	A"	228	222	1.37
47	A"	97	95	0.12
48	A"	64	63	13.54

Unscaled Zero Point Vibrational Energy (zpe) 35920.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35004.3 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
0.19590	0.05991	0.05370

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.263	-0.340	2.190
H2	1.263	-0.340	-2.190
H3	0.535	-1.706	-1.318
H4	0.535	-1.706	1.318
H5	2.294	-1.494	-1.317
H6	2.294	-1.494	1.317
H7	0.039	1.519	0.882
H8	0.039	1.519	-0.882
H9	-1.492	-0.470	-0.895
H10	-1.492	-0.470	0.895
C11	1.337	-0.955	-1.282
C12	1.337	-0.955	1.282
C13	0.000	0.864	0.000
C14	-1.369	0.161	0.000
H15	-3.287	0.847	0.000
O16	-2.386	1.233	0.000
H17	2.124	0.590	0.000
C18	1.246	-0.078	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		4.3804	3.8344	1.7772	3.8333	1.7774	2.5814	3.7940	4.1380	3.0469	3.5272	1.0993	2.8000	3.4606	5.1873	4.5372	2.5303	2.2058
H2	4.3804		1.7772	3.8344	1.7774	3.8333	3.7940	2.5814	3.0469	4.1380	1.0993	3.5272	2.8000	3.4606	5.1873	4.5372	2.5303	2.2058
H3	3.8344	1.7772		2.6354	1.7717	3.1747	3.9356	3.2920	2.4110	3.2450	1.0995	2.8226	2.9370	2.9743	4.7813	4.3481	3.0876	2.2121
H4	1.7772	3.8344	2.6354		3.1747	1.7717	3.2920	3.9356	3.2450	2.4110	2.8226	1.0995	2.9370	2.9743	4.7813	4.3481	3.0876	2.2121
H5	3.8333	1.7774	1.7717	3.1747		2.6334	4.3591	3.7887	3.9443	4.5023	1.0991	2.8214	3.5435	4.2298	6.1937	5.5744	2.4710	2.1993
H6	1.7774	3.8333	3.1747	1.7717	2.6334		3.7887	4.3591	4.5023	3.9443	2.8214	1.0991	3.5435	4.2298	6.1937	5.5744	2.4710	2.1993
H7	2.5814	3.7940	3.9356	3.2920	4.3591	3.7887		1.7649	3.0758	2.5104	3.5342	2.8223	1.0999	2.1465	3.5063	2.5966	2.4475	2.1880
H8	3.7940	2.5814	3.2920	3.9356	3.7887	4.3591	1.7649		2.5104	3.0758	2.8223	3.5342	1.0999	2.1465	3.5063	2.5966	2.4475	2.1880
H9	4.1380	3.0469	2.4110	3.2450	3.9443	4.5023	3.0758	2.5104		1.7897	2.8960	3.6022	2.1922	1.1018	2.3997	2.1217	3.8730	2.9073
H10	3.0469	4.1380	3.2450	2.4110	4.5023	3.9443	2.5104	3.0758	1.7897		3.6022	2.8960	2.1922	1.1018	2.3997	2.1217	3.8730	2.9073
C11	3.5272	1.0993	1.0995	2.8226	1.0991	2.8214	3.5342	2.8223	2.8960	3.6022		2.5643	2.5959	3.1955	5.1256	4.5046	2.1563	1.5560
C12	1.0993	3.5272	2.8226	1.0995	2.8214	1.0991	2.8223	3.5342	3.6022	2.8960	2.5643		2.5959	3.1955	5.1256	4.5046	2.1563	1.5560
C13	2.8000	2.8000	2.9370	2.9370	3.5435	3.5435	1.0999	1.0999	2.1922	2.1922	2.5959	2.5959		1.5392	3.2872	2.4146	2.1418	1.5622
C14	3.4606	3.4606	2.9743	2.9743	4.2298	4.2298	2.1465	2.1465	1.1018	1.1018	3.1955	3.1955	1.5392		2.0369	1.4778	3.5197	2.6265
H15	5.1873	5.1873	4.7813	4.7813	6.1937	6.1937	3.5063	3.5063	2.3997	2.3997	5.1256	5.1256	3.2872	2.0369		0.9802	5.4174	4.6269
O16	4.5372	4.5372	4.3481	4.3481	5.5744	5.5744	2.5966	2.5966	2.1217	2.1217	4.5046	4.5046	2.4146	1.4778	0.9802		4.5560	3.8619
H17	2.5303	2.5303	3.0876	3.0876	2.4710	2.4710	2.4475	2.4475	3.8730	3.8730	2.1563	2.1563	2.1418	3.5197	5.4174	4.5560		1.1029
C18	2.2058	2.2058	2.2121	2.2121	2.1993	2.1993	2.1880	2.1880	2.9073	2.9073	1.5560	1.5560	1.5622	2.6265	4.6269	3.8619	1.1029

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	107.849	H1	C12	H6	107.898
H1	C12	C18	111.183	H2	C11	H3	107.849
H2	C11	H5	107.898	H2	C11	C18	111.183
H3	C11	H5	107.384	H3	C11	C18	111.669
H4	C12	H6	107.384	H4	C12	C18	111.669
H5	C11	C18	110.684	H6	C12	C18	110.684
H7	C13	H8	106.693	H7	C13	C14	107.687
H7	C13	C18	109.322	H8	C13	C14	107.687
H8	C13	C18	109.322	H9	C14	H10	108.621
H9	C14	C13	111.136	H9	C14	O16	109.812
H10	C14	C13	111.136	H10	C14	O16	109.812
C11	C18	C12	110.978	C11	C18	C13	112.716
C11	C18	H17	107.150	C12	C18	C13	112.716
C12	C18	H17	107.150	C13	C14	O16	106.305
C13	C18	H17	105.668	C14	C13	C18	115.747
C14	O16	H15	110.287

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	H	0.147
2	H	0.147
3	H	0.137
4	H	0.137
5	H	0.142
6	H	0.142
7	H	0.142
8	H	0.142
9	H	0.130
10	H	0.130
11	C	-0.514
12	C	-0.514
13	C	-0.220
14	C	-0.204
15	H	0.330
16	O	-0.478
17	H	0.127
18	C	0.080

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

	x	y	z	Total
	-0.132	-1.871	0.000	1.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.439	4.472	0.000
y	4.472	-44.805	0.000
z	0.000	0.000	-40.825

Traceless
	x	y	z
x	7.376	4.472	0.000
y	4.472	-6.673	0.000
z	0.000	0.000	-0.703

Polar
3z²-r²	-1.406
x²-y²	9.366
xy	4.472
xz	0.000
yz	0.000

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

	x	y	z
x	10.257	-0.675	0.000
y	-0.675	9.056	0.000
z	0.000	0.000	8.993

<r²> (average value of r²) Å²

<r²>	190.449
(<r²>)^1/2	13.800

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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