CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-272.836473
Energy at 298.15K	-272.849659
HF Energy	-272.836473
Nuclear repulsion energy	254.873291

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3694	16.61
2	A'	3057	3004	61.44
3	A'	3056	3003	97.58
4	A'	2988	2936	23.78
5	A'	2981	2930	56.74
6	A'	2961	2910	17.70
7	A'	2941	2890	51.49
8	A'	1499	1473	1.01
9	A'	1488	1462	11.26
10	A'	1486	1460	11.05
11	A'	1466	1441	2.34
12	A'	1423	1398	3.33
13	A'	1399	1375	4.52
14	A'	1346	1323	2.41
15	A'	1306	1283	20.64
16	A'	1217	1196	22.63
17	A'	1179	1159	3.98
18	A'	1102	1083	3.27
19	A'	1017	999	100.67
20	A'	972	956	13.54
21	A'	937	920	12.55
22	A'	783	770	5.43
23	A'	549	539	1.72
24	A'	401	394	6.62
25	A'	323	317	5.82
26	A'	245	241	0.09
27	A'	213	209	2.41
28	A"	3055	3003	29.48
29	A"	3050	2998	1.78
30	A"	3033	2981	51.33
31	A"	2980	2929	90.67
32	A"	2973	2922	0.00
33	A"	1475	1449	1.20
34	A"	1463	1438	0.63
35	A"	1378	1355	7.58
36	A"	1340	1317	1.85
37	A"	1298	1276	0.50
38	A"	1226	1205	0.07
39	A"	1150	1130	4.28
40	A"	982	965	0.03
41	A"	949	932	0.02
42	A"	915	899	0.45
43	A"	781	767	0.04
44	A"	365	359	0.00
45	A"	264	259	116.65
46	A"	227	223	2.91
47	A"	100	98	0.03
48	A"	49	49	11.56

Unscaled Zero Point Vibrational Energy (zpe) 35570.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 34958.7 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 B97D3/6-31+G**

A	B	C
0.19867	0.06141	0.05507

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.196	-0.456	2.179
H2	1.196	-0.456	-2.179
H3	0.342	-1.743	-1.299
H4	0.342	-1.743	1.299
H5	2.113	-1.706	-1.307
H6	2.113	-1.706	1.307
H7	0.187	1.501	0.883
H8	0.187	1.501	-0.883
H9	-1.507	-0.337	-0.893
H10	-1.507	-0.337	0.893
C11	1.214	-1.073	-1.269
C12	1.214	-1.073	1.269
C13	0.081	0.852	0.000
C14	-1.339	0.290	0.000
H15	-3.151	1.066	0.000
O16	-2.246	1.409	0.000
H17	2.155	0.374	0.000
C18	1.214	-0.201	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		4.3572	3.8049	1.7777	3.8145	1.7785	2.5540	3.7708	4.0927	2.9950	3.5026	1.0996	2.7749	3.4244	5.0948	4.4796	2.5212	2.1936
H2	4.3572		1.7777	3.8049	1.7785	3.8145	3.7708	2.5540	2.9950	4.0927	1.0996	3.5026	2.7749	3.4244	5.0948	4.4796	2.5212	2.1936
H3	3.8049	1.7777		2.5972	1.7709	3.1502	3.9124	3.2741	2.3577	3.1932	1.0998	2.7932	2.9137	2.9402	4.6669	4.2802	3.0752	2.1965
H4	1.7777	3.8049	2.5972		3.1502	1.7709	3.2741	3.9124	3.1932	2.3577	2.7932	1.0998	2.9137	2.9402	4.6669	4.2802	3.0752	2.1965
H5	3.8145	1.7785	1.7709	3.1502		2.6134	4.3338	3.7638	3.8913	4.4507	1.0994	2.8003	3.5182	4.1955	6.0906	5.5139	2.4564	2.1861
H6	1.7785	3.8145	3.1502	1.7709	2.6134		3.7638	4.3338	4.4507	3.8913	2.8003	1.0994	3.5182	4.1955	6.0906	5.5139	2.4564	2.1861
H7	2.5540	3.7708	3.9124	3.2741	4.3338	3.7638		1.7662	3.0664	2.4998	3.5089	2.7980	1.1010	2.1394	3.4807	2.5899	2.4337	2.1747
H8	3.7708	2.5540	3.2741	3.9124	3.7638	4.3338	1.7662		2.4998	3.0664	2.7980	3.5089	1.1010	2.1394	3.4807	2.5899	2.4337	2.1747
H9	4.0927	2.9950	2.3577	3.1932	3.8913	4.4507	3.0664	2.4998		1.7857	2.8434	3.5521	2.1752	1.1038	2.3390	2.0962	3.8360	2.8666
H10	2.9950	4.0927	3.1932	2.3577	4.4507	3.8913	2.4998	3.0664	1.7857		3.5521	2.8434	2.1752	1.1038	2.3390	2.0962	3.8360	2.8666
C11	3.5026	1.0996	1.0998	2.7932	1.0994	2.8003	3.5089	2.7980	2.8434	3.5521		2.5382	2.5695	3.1601	5.0241	4.4433	2.1429	1.5401
C12	1.0996	3.5026	2.7932	1.0998	2.8003	1.0994	2.7980	3.5089	3.5521	2.8434	2.5382		2.5695	3.1601	5.0241	4.4433	2.1429	1.5401
C13	2.7749	2.7749	2.9137	2.9137	3.5182	3.5182	1.1010	1.1010	2.1752	2.1752	2.5695	2.5695		1.5270	3.2388	2.3920	2.1293	1.5470
C14	3.4244	3.4244	2.9402	2.9402	4.1955	4.1955	2.1394	2.1394	1.1038	1.1038	3.1601	3.1601	1.5270		1.9714	1.4407	3.4956	2.5997
H15	5.0948	5.0948	4.6669	4.6669	6.0906	6.0906	3.4807	3.4807	2.3390	2.3390	5.0241	5.0241	3.2388	1.9714		0.9686	5.3516	4.5452
O16	4.4796	4.4796	4.2802	4.2802	5.5139	5.5139	2.5899	2.5899	2.0962	2.0962	4.4433	4.4433	2.3920	1.4407	0.9686		4.5212	3.8159
H17	2.5212	2.5212	3.0752	3.0752	2.4564	2.4564	2.4337	2.4337	3.8360	3.8360	2.1429	2.1429	2.1293	3.4956	5.3516	4.5212		1.1032
C18	2.1936	2.1936	2.1965	2.1965	2.1861	2.1861	2.1747	2.1747	2.8666	2.8666	1.5401	1.5401	1.5470	2.5997	4.5452	3.8159	1.1032

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	107.801	H1	C12	H6	107.837
H1	C12	C18	111.423	H2	C11	H3	107.801
H2	C11	H5	107.837	H2	C11	C18	111.423
H3	C11	H5	107.171	H3	C11	C18	111.565
H4	C12	H6	107.171	H4	C12	C18	111.565
H5	C11	C18	110.849	H6	C12	C18	110.849
H7	C13	H8	106.409	H7	C13	C14	107.561
H7	C13	C18	109.299	H8	C13	C14	107.561
H8	C13	C18	109.299	H9	C14	H10	107.637
H9	C14	C13	110.542	H9	C14	O16	110.182
H10	C14	C13	110.542	H10	C14	O16	110.182
C11	C18	C12	111.115	C11	C18	C13	112.925
C11	C18	H17	106.886	C12	C18	C13	112.925
C12	C18	H17	106.886	C13	C14	O16	107.771
C13	C18	H17	105.568	C14	C13	C18	116.263
C14	O16	H15	108.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.151
2	H	0.151
3	H	0.145
4	H	0.145
5	H	0.150
6	H	0.150
7	H	0.156
8	H	0.156
9	H	0.128
10	H	0.128
11	C	-0.585
12	C	-0.585
13	C	-0.310
14	C	-0.152
15	H	0.341
16	O	-0.514
17	H	0.139
18	C	0.208

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

	x	y	z	Total
	-0.185	-1.587	0.000	1.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.498	3.349	0.000
y	3.349	-45.002	0.000
z	0.000	0.000	-41.083

Traceless
	x	y	z
x	7.545	3.349	0.000
y	3.349	-6.711	0.000
z	0.000	0.000	-0.834

Polar
3z²-r²	-1.667
x²-y²	9.504
xy	3.349
xz	0.000
yz	0.000

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

	x	y	z
x	10.404	-0.882	0.000
y	-0.882	9.783	0.000
z	0.000	0.000	9.680

<r²> (average value of r²) Å²

<r²>	226.078
(<r²>)^1/2	15.036

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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