CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-267.870311
Energy at 298.15K	-267.883853
Nuclear repulsion energy	254.682267

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4226	3451	27.08
2	A'	3756	3067	4.47
3	A'	3752	3063	3.61
4	A'	3637	2970	5.20
5	A'	3610	2948	2.23
6	A'	3570	2915	2.14
7	A'	3550	2899	6.87
8	A'	1849	1510	0.17
9	A'	1847	1508	1.81
10	A'	1843	1505	2.96
11	A'	1829	1494	1.79
12	A'	1788	1460	5.97
13	A'	1751	1429	0.37
14	A'	1661	1357	4.78
15	A'	1650	1347	20.35
16	A'	1514	1236	23.58
17	A'	1436	1172	2.18
18	A'	1343	1097	0.35
19	A'	1310	1070	14.13
20	A'	1195	975	0.65
21	A'	1126	919	3.34
22	A'	932	761	2.26
23	A'	637	520	0.33
24	A'	447	365	2.65
25	A'	356	291	3.51
26	A'	260	212	0.02
27	A'	236	192	1.70
28	A"	3754	3065	0.42
29	A"	3750	3062	0.68
30	A"	3726	3042	2.82
31	A"	3663	2991	12.05
32	A"	3569	2914	2.53
33	A"	1844	1506	0.28
34	A"	1834	1497	0.15
35	A"	1743	1423	0.30
36	A"	1653	1349	7.36
37	A"	1547	1263	0.00
38	A"	1449	1183	0.17
39	A"	1370	1118	10.38
40	A"	1189	971	1.01
41	A"	1156	944	0.08
42	A"	1111	907	0.86
43	A"	916	748	0.01
44	A"	405	330	1.84
45	A"	352	287	74.56
46	A"	251	205	0.35
47	A"	110	90	0.15
48	A"	67	54	6.08

Unscaled Zero Point Vibrational Energy (zpe) 43284.5 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35341.8 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 HF/STO-3G

A	B	C
0.19774	0.06107	0.05484

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.214	-0.445	2.166
H2	1.214	-0.445	-2.166
H3	0.363	-1.720	-1.300
H4	0.363	-1.720	1.300
H5	2.118	-1.682	-1.301
H6	2.118	-1.682	1.301
H7	0.185	1.498	0.875
H8	0.185	1.498	-0.875
H9	-1.505	-0.352	-0.883
H10	-1.505	-0.352	0.883
C11	1.226	-1.063	-1.273
C12	1.226	-1.063	1.273
C13	0.079	0.861	0.000
C14	-1.355	0.279	0.000
H15	-3.163	0.959	0.000
O16	-2.270	1.387	0.000
H17	2.155	0.385	0.000
C18	1.226	-0.186	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		4.3312	3.7898	1.7604	3.7903	1.7594	2.5497	3.7527	4.0863	3.0077	3.4940	1.0858	2.7718	3.4367	5.0810	4.4921	2.5032	2.1811
H2	4.3312		1.7604	3.7898	1.7594	3.7903	3.7527	2.5497	3.0077	4.0863	1.0858	3.4940	2.7718	3.4367	5.0810	4.4921	2.5032	2.1811
H3	3.7898	1.7604		2.6006	1.7557	3.1385	3.8892	3.2517	2.3532	3.1831	1.0852	2.7928	2.9040	2.9393	4.6154	4.2752	3.0557	2.1887
H4	1.7604	3.7898	2.6006		3.1385	1.7557	3.2517	3.8892	3.1831	2.3532	2.7928	1.0852	2.9040	2.9393	4.6154	4.2752	3.0557	2.1887
H5	3.7903	1.7594	1.7557	3.1385		2.6022	4.3116	3.7463	3.8826	4.4353	1.0858	2.7938	3.5096	4.1953	6.0464	5.5104	2.4428	2.1739
H6	1.7594	3.7903	3.1385	1.7557	2.6022		3.7463	4.3116	4.4353	3.8826	2.7938	1.0858	3.5096	4.1953	6.0464	5.5104	2.4428	2.1739
H7	2.5497	3.7527	3.8892	3.2517	4.3116	3.7463		1.7504	3.0616	2.5062	3.5020	2.7940	1.0882	2.1500	3.5022	2.6079	2.4267	2.1653
H8	3.7527	2.5497	3.2517	3.8892	3.7463	4.3116	1.7504		2.5062	3.0616	2.7940	3.5020	1.0882	2.1500	3.5022	2.6079	2.4267	2.1653
H9	4.0863	3.0077	2.3532	3.1831	3.8826	4.4353	3.0616	2.5062		1.7667	2.8496	3.5523	2.1817	1.0961	2.2905	2.0949	3.8374	2.8758
H10	3.0077	4.0863	3.1831	2.3532	4.4353	3.8826	2.5062	3.0616	1.7667		3.5523	2.8496	2.1817	1.0961	2.2905	2.0949	3.8374	2.8758
C11	3.4940	1.0858	1.0852	2.7928	1.0858	2.7938	3.5020	2.7940	2.8496	3.5523		2.5464	2.5768	3.1757	4.9977	4.4549	2.1408	1.5462
C12	1.0858	3.4940	2.7928	1.0852	2.7938	1.0858	2.7940	3.5020	3.5523	2.8496	2.5464		2.5768	3.1757	4.9977	4.4549	2.1408	1.5462
C13	2.7718	2.7718	2.9040	2.9040	3.5096	3.5096	1.0882	1.0882	2.1817	2.1817	2.5768	2.5768		1.5468	3.2433	2.4064	2.1305	1.5533
C14	3.4367	3.4367	2.9393	2.9393	4.1953	4.1953	2.1500	2.1500	1.0961	1.0961	3.1757	3.1757	1.5468		1.9319	1.4368	3.5117	2.6226
H15	5.0810	5.0810	4.6154	4.6154	6.0464	6.0464	3.5022	3.5022	2.2905	2.2905	4.9977	4.9977	3.2433	1.9319		0.9910	5.3494	4.5363
O16	4.4921	4.4921	4.2752	4.2752	5.5104	5.5104	2.6079	2.6079	2.0949	2.0949	4.4549	4.4549	2.4064	1.4368	0.9910		4.5369	3.8335
H17	2.5032	2.5032	3.0557	3.0557	2.4428	2.4428	2.4267	2.4267	3.8374	3.8374	2.1408	2.1408	2.1305	3.5117	5.3494	4.5369		1.0908
C18	2.1811	2.1811	2.1887	2.1887	2.1739	2.1739	2.1653	2.1653	2.8758	2.8758	1.5462	1.5462	1.5533	2.6226	4.5363	3.8335	1.0908

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	108.360	H1	C12	H6	108.227
H1	C12	C18	110.708	H2	C11	H3	108.360
H2	C11	H5	108.227	H2	C11	C18	110.708
H3	C11	H5	107.944	H3	C11	C18	111.354
H4	C12	H6	107.944	H4	C12	C18	111.354
H5	C11	C18	110.143	H6	C12	C18	110.143
H7	C13	H8	107.086	H7	C13	C14	108.099
H7	C13	C18	108.844	H8	C13	C14	108.099
H8	C13	C18	108.844	H9	C14	H10	107.396
H9	C14	C13	110.114	H9	C14	O16	110.886
H10	C14	C13	110.114	H10	C14	O16	110.886
C11	C18	C12	110.858	C11	C18	C13	112.480
C11	C18	H17	107.292	C12	C18	C13	112.480
C12	C18	H17	107.292	C13	C14	O16	107.465
C13	C18	H17	106.045	C14	C13	C18	115.553
C14	O16	H15	103.934

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.058
2	H	0.058
3	H	0.055
4	H	0.055
5	H	0.058
6	H	0.058
7	H	0.059
8	H	0.059
9	H	0.045
10	H	0.045
11	C	-0.182
12	C	-0.182
13	C	-0.105
14	C	0.004
15	H	0.170
16	O	-0.288
17	H	0.051
18	C	-0.017

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

	x	y	z	Total
	-0.193	-1.362	0.000	1.376
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.208	2.940	0.000
y	2.940	-40.765	0.000
z	0.000	0.000	-37.660

Traceless
	x	y	z
x	5.005	2.940	0.000
y	2.940	-4.831	0.000
z	0.000	0.000	-0.174

Polar
3z²-r²	-0.348
x²-y²	6.558
xy	2.940
xz	0.000
yz	0.000

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

	x	y	z
x	5.032	-0.335	0.000
y	-0.335	4.143	0.000
z	0.000	0.000	3.999

<r²> (average value of r²) Å²

<r²>	224.760
(<r²>)^1/2	14.992

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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