CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-272.834381
Energy at 298.15K	-272.847566
Nuclear repulsion energy	253.341748

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3633	3.29
2	A'	3029	3006	52.54
3	A'	3029	3005	88.79
4	A'	2966	2943	3.96
5	A'	2960	2937	55.45
6	A'	2933	2911	16.51
7	A'	2895	2873	53.05
8	A'	1505	1493	2.16
9	A'	1488	1476	5.28
10	A'	1487	1476	5.40
11	A'	1467	1456	2.17
12	A'	1424	1413	4.33
13	A'	1397	1386	1.52
14	A'	1345	1334	3.32
15	A'	1304	1294	25.12
16	A'	1216	1207	26.57
17	A'	1171	1162	3.34
18	A'	1098	1090	3.88
19	A'	1008	1000	86.39
20	A'	963	956	4.44
21	A'	921	914	15.82
22	A'	769	763	4.90
23	A'	540	536	1.29
24	A'	391	388	5.78
25	A'	316	314	5.20
26	A'	248	246	0.24
27	A'	202	200	1.55
28	A"	3028	3004	27.22
29	A"	3022	2999	0.24
30	A"	2998	2975	46.80
31	A"	2960	2937	41.13
32	A"	2918	2896	51.81
33	A"	1475	1464	0.48
34	A"	1466	1454	0.50
35	A"	1376	1365	2.67
36	A"	1337	1326	3.96
37	A"	1289	1279	0.39
38	A"	1214	1204	0.01
39	A"	1145	1136	4.70
40	A"	976	969	0.08
41	A"	940	933	0.01
42	A"	907	900	0.74
43	A"	781	775	0.02
44	A"	360	357	0.02
45	A"	276	274	102.99
46	A"	232	230	1.48
47	A"	103	102	0.14
48	A"	73	72	8.30

Unscaled Zero Point Vibrational Energy (zpe) 35301.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35030.1 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 BLYP/6-31G**

A	B	C
0.19704	0.06044	0.05413

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.269	-0.358	2.190
H2	1.269	-0.358	-2.190
H3	0.495	-1.710	-1.329
H4	0.495	-1.710	1.329
H5	2.262	-1.542	-1.305
H6	2.262	-1.542	1.305
H7	0.051	1.509	0.884
H8	0.051	1.509	-0.884
H9	-1.501	-0.468	-0.893
H10	-1.501	-0.468	0.893
C11	1.316	-0.976	-1.278
C12	1.316	-0.976	1.278
C13	0.000	0.849	0.000
C14	-1.383	0.179	0.000
H15	-3.243	0.818	0.000
O16	-2.363	1.241	0.000
H17	2.118	0.556	0.000
C18	1.231	-0.104	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		4.3793	3.8479	1.7800	3.8207	1.7807	2.5832	3.7966	4.1456	3.0605	3.5224	1.1025	2.8034	3.4806	5.1504	4.5315	2.5203	2.2046
H2	4.3793		1.7800	3.8479	1.7807	3.8207	3.7966	2.5832	3.0605	4.1456	1.1025	3.5224	2.8034	3.4806	5.1504	4.5315	2.5203	2.2046
H3	3.8479	1.7800		2.6575	1.7749	3.1757	3.9311	3.2796	2.3911	3.2345	1.1027	2.8298	2.9251	2.9768	4.7033	4.3168	3.0882	2.2101
H4	1.7800	3.8479	2.6575		3.1757	1.7749	3.2796	3.9311	3.2345	2.3911	2.8298	1.1027	2.9251	2.9768	4.7033	4.3168	3.0882	2.2101
H5	3.8207	1.7807	1.7749	3.1757		2.6094	4.3570	3.7909	3.9347	4.4879	1.1024	2.8078	3.5398	4.2365	6.1289	5.5521	2.4746	2.1978
H6	1.7807	3.8207	3.1757	1.7749	2.6094		3.7909	4.3570	4.4879	3.9347	2.8078	1.1024	3.5398	4.2365	6.1289	5.5521	2.4746	2.1978
H7	2.5832	3.7966	3.9311	3.2796	4.3570	3.7909		1.7677	3.0778	2.5133	3.5280	2.8158	1.1044	2.1459	3.4793	2.5840	2.4422	2.1855
H8	3.7966	2.5832	3.2796	3.9311	3.7909	4.3570	1.7677		2.5133	3.0778	2.8158	3.5280	1.1044	2.1459	3.4793	2.5840	2.4422	2.1855
H9	4.1456	3.0605	2.3911	3.2345	3.9347	4.4879	3.0778	2.5133		1.7855	2.8884	3.5925	2.1872	1.1090	2.3412	2.1112	3.8663	2.8971
H10	3.0605	4.1456	3.2345	2.3911	4.4879	3.9347	2.5133	3.0778	1.7855		3.5925	2.8884	2.1872	1.1090	2.3412	2.1112	3.8663	2.8971
C11	3.5224	1.1025	1.1027	2.8298	1.1024	2.8078	3.5280	2.8158	2.8884	3.5925		2.5556	2.5869	3.2018	5.0625	4.4806	2.1502	1.5489
C12	1.1025	3.5224	2.8298	1.1027	2.8078	1.1024	2.8158	3.5280	3.5925	2.8884	2.5556		2.5869	3.2018	5.0625	4.4806	2.1502	1.5489
C13	2.8034	2.8034	2.9251	2.9251	3.5398	3.5398	1.1044	1.1044	2.1872	2.1872	2.5869	2.5869		1.5365	3.2428	2.3949	2.1385	1.5565
C14	3.4806	3.4806	2.9768	2.9768	4.2365	4.2365	2.1459	2.1459	1.1090	1.1090	3.2018	3.2018	1.5365		1.9660	1.4441	3.5217	2.6291
H15	5.1504	5.1504	4.7033	4.7033	6.1289	6.1289	3.4793	3.4793	2.3412	2.3412	5.0625	5.0625	3.2428	1.9660		0.9765	5.3674	4.5673
O16	4.5315	4.5315	4.3168	4.3168	5.5521	5.5521	2.5840	2.5840	2.1112	2.1112	4.4806	4.4806	2.3949	1.4441	0.9765		4.5329	3.8367
H17	2.5203	2.5203	3.0882	3.0882	2.4746	2.4746	2.4422	2.4422	3.8663	3.8663	2.1502	2.1502	2.1385	3.5217	5.3674	4.5329		1.1066
C18	2.2046	2.2046	2.2101	2.2101	2.1978	2.1978	2.1855	2.1855	2.8971	2.8971	1.5489	1.5489	1.5565	2.6291	4.5673	3.8367	1.1066

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	107.640	H1	C12	H6	107.724
H1	C12	C18	111.390	H2	C11	H3	107.640
H2	C11	H5	107.724	H2	C11	C18	111.390
H3	C11	H5	107.201	H3	C11	C18	111.816
H4	C12	H6	107.201	H4	C12	C18	111.816
H5	C11	C18	110.861	H6	C12	C18	110.861
H7	C13	H8	106.310	H7	C13	C14	107.563
H7	C13	C18	109.255	H8	C13	C14	107.563
H8	C13	C18	109.255	H9	C14	H10	107.228
H9	C14	C13	110.497	H9	C14	O16	110.886
H10	C14	C13	110.497	H10	C14	O16	110.886
C11	C18	C12	111.176	C11	C18	C13	112.824
C11	C18	H17	106.957	C12	C18	C13	112.824
C12	C18	H17	106.957	C13	C14	O16	106.884
C13	C18	H17	105.588	C14	C13	C18	116.424
C14	O16	H15	107.028

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.087
2	H	0.087
3	H	0.088
4	H	0.088
5	H	0.085
6	H	0.085
7	H	0.084
8	H	0.084
9	H	0.067
10	H	0.067
11	C	-0.279
12	C	-0.279
13	C	-0.142
14	C	0.057
15	H	0.287
16	O	-0.511
17	H	0.071
18	C	-0.025

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

	x	y	z	Total
	-0.250	-1.360	0.000	1.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.173	3.176	0.000
y	3.176	-42.941	0.000
z	0.000	0.000	-40.199

Traceless
	x	y	z
x	6.397	3.176	0.000
y	3.176	-5.255	0.000
z	0.000	0.000	-1.142

Polar
3z²-r²	-2.284
x²-y²	7.768
xy	3.176
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	228.498
(<r²>)^1/2	15.116

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

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