CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-272.911857
Energy at 298.15K	-272.925030
HF Energy	-272.911857
Nuclear repulsion energy	255.524058

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3698	14.86
2	A'	3046	3002	56.76
3	A'	3045	3001	95.29
4	A'	2982	2939	19.00
5	A'	2977	2935	49.39
6	A'	2956	2914	13.64
7	A'	2929	2887	49.84
8	A'	1499	1477	0.93
9	A'	1486	1464	7.79
10	A'	1484	1463	11.56
11	A'	1463	1442	2.40
12	A'	1428	1407	1.77
13	A'	1398	1377	4.24
14	A'	1354	1334	0.93
15	A'	1310	1291	22.32
16	A'	1224	1207	22.15
17	A'	1180	1163	4.26
18	A'	1107	1091	4.48
19	A'	1010	995	87.87
20	A'	969	955	14.96
21	A'	937	923	14.48
22	A'	782	771	5.48
23	A'	548	540	1.61
24	A'	400	395	6.47
25	A'	323	318	5.65
26	A'	240	237	0.12
27	A'	209	206	2.07
28	A"	3044	3000	28.52
29	A"	3039	2995	1.52
30	A"	3022	2979	48.43
31	A"	2974	2931	58.50
32	A"	2958	2915	25.37
33	A"	1472	1451	0.99
34	A"	1461	1440	0.67
35	A"	1376	1356	7.25
36	A"	1345	1326	1.83
37	A"	1302	1283	0.23
38	A"	1230	1212	0.06
39	A"	1151	1135	4.71
40	A"	984	969	0.03
41	A"	949	935	0.02
42	A"	916	902	0.46
43	A"	786	775	0.04
44	A"	365	359	0.00
45	A"	254	250	105.41
46	A"	221	218	5.24
47	A"	99	97	0.01
48	A"	45	44	10.78

Unscaled Zero Point Vibrational Energy (zpe) 35513.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 35001.8 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 B97D3/TZVP

A	B	C
0.19967	0.06172	0.05534

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.194	-0.453	2.172
H2	1.194	-0.453	-2.172
H3	0.340	-1.736	-1.296
H4	0.340	-1.736	1.296
H5	2.106	-1.701	-1.304
H6	2.106	-1.701	1.304
H7	0.189	1.496	0.881
H8	0.189	1.496	-0.881
H9	-1.497	-0.339	-0.890
H10	-1.497	-0.339	0.890
C11	1.211	-1.070	-1.266
C12	1.211	-1.070	1.266
C13	0.081	0.850	0.000
C14	-1.335	0.290	0.000
H15	-3.142	1.052	0.000
O16	-2.243	1.405	0.000
H17	2.150	0.373	0.000
C18	1.211	-0.200	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		4.3446	3.7958	1.7730	3.8047	1.7740	2.5446	3.7593	4.0783	2.9827	3.4933	1.0967	2.7665	3.4149	5.0773	4.4698	2.5128	2.1870
H2	4.3446		1.7730	3.7958	1.7740	3.8047	3.7593	2.5446	2.9827	4.0783	1.0967	3.4933	2.7665	3.4149	5.0773	4.4698	2.5128	2.1870
H3	3.7958	1.7730		2.5927	1.7666	3.1435	3.9006	3.2627	2.3440	3.1798	1.0968	2.7871	2.9048	2.9308	4.6454	4.2686	3.0665	2.1904
H4	1.7730	3.7958	2.5927		3.1435	1.7666	3.2627	3.9006	3.1798	2.3440	2.7871	1.0968	2.9048	2.9308	4.6454	4.2686	3.0665	2.1904
H5	3.8047	1.7740	1.7666	3.1435		2.6076	4.3217	3.7525	3.8748	4.4337	1.0965	2.7937	3.5088	4.1839	6.0684	5.5015	2.4502	2.1806
H6	1.7740	3.8047	3.1435	1.7666	2.6076		3.7525	4.3217	4.4337	3.8748	2.7937	1.0965	3.5088	4.1839	6.0684	5.5015	2.4502	2.1806
H7	2.5446	3.7593	3.9006	3.2627	4.3217	3.7525		1.7625	3.0575	2.4920	3.4987	2.7889	1.0980	2.1340	3.4738	2.5881	2.4258	2.1679
H8	3.7593	2.5446	3.2627	3.9006	3.7525	4.3217	1.7625		2.4920	3.0575	2.7889	3.4987	1.0980	2.1340	3.4738	2.5881	2.4258	2.1679
H9	4.0783	2.9827	2.3440	3.1798	3.8748	4.4337	3.0575	2.4920		1.7806	2.8300	3.5380	2.1674	1.1017	2.3306	2.0951	3.8209	2.8539
H10	2.9827	4.0783	3.1798	2.3440	4.4337	3.8748	2.4920	3.0575	1.7806		3.5380	2.8300	2.1674	1.1017	2.3306	2.0951	3.8209	2.8539
C11	3.4933	1.0967	1.0968	2.7871	1.0965	2.7937	3.4987	2.7889	2.8300	3.5380		2.5321	2.5623	3.1512	5.0051	4.4336	2.1368	1.5359
C12	1.0967	3.4933	2.7871	1.0968	2.7937	1.0965	2.7889	3.4987	3.5380	2.8300	2.5321		2.5623	3.1512	5.0051	4.4336	2.1368	1.5359
C13	2.7665	2.7665	2.9048	2.9048	3.5088	3.5088	1.0980	1.0980	2.1674	2.1674	2.5623	2.5623		1.5229	3.2294	2.3895	2.1229	1.5426
C14	3.4149	3.4149	2.9308	2.9308	4.1839	4.1839	2.1340	2.1340	1.1017	1.1017	3.1512	3.1512	1.5229		1.9615	1.4385	3.4854	2.5922
H15	5.0773	5.0773	4.6454	4.6454	6.0684	6.0684	3.4738	3.4738	2.3306	2.3306	5.0051	5.0051	3.2294	1.9615		0.9658	5.3351	4.5293
O16	4.4698	4.4698	4.2686	4.2686	5.5015	5.5015	2.5881	2.5881	2.0951	2.0951	4.4336	4.4336	2.3895	1.4385	0.9658		4.5124	3.8086
H17	2.5128	2.5128	3.0665	3.0665	2.4502	2.4502	2.4258	2.4258	3.8209	3.8209	2.1368	2.1368	2.1229	3.4854	5.3351	4.5124		1.1000
C18	2.1870	2.1870	2.1904	2.1904	2.1806	2.1806	2.1679	2.1679	2.8539	2.8539	1.5359	1.5359	1.5426	2.5922	4.5293	3.8086	1.1000

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	107.861	H1	C12	H6	107.968
H1	C12	C18	111.255	H2	C11	H3	107.861
H2	C11	H5	107.968	H2	C11	C18	111.255
H3	C11	H5	107.308	H3	C11	C18	111.519
H4	C12	H6	107.308	H4	C12	C18	111.519
H5	C11	C18	110.757	H6	C12	C18	110.757
H7	C13	H8	106.752	H7	C13	C14	107.923
H7	C13	C18	109.210	H8	C13	C14	107.923
H8	C13	C18	109.210	H9	C14	H10	107.830
H9	C14	C13	110.310	H9	C14	O16	110.428
H10	C14	C13	110.310	H10	C14	O16	110.428
C11	C18	C12	111.035	C11	C18	C13	112.678
C11	C18	H17	107.156	C12	C18	C13	112.678
C12	C18	H17	107.156	C13	C14	O16	107.550
C13	C18	H17	105.678	C14	C13	C18	115.473
C14	O16	H15	107.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.114
2	H	0.114
3	H	0.105
4	H	0.105
5	H	0.111
6	H	0.111
7	H	0.106
8	H	0.106
9	H	0.093
10	H	0.093
11	C	-0.376
12	C	-0.376
13	C	-0.135
14	C	-0.170
15	H	0.256
16	O	-0.358
17	H	0.114
18	C	-0.014

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

	x	y	z	Total
	-0.256	-1.482	0.000	1.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.274	3.071	0.000
y	3.071	-44.512	0.000
z	0.000	0.000	-40.828

Traceless
	x	y	z
x	7.396	3.071	0.000
y	3.071	-6.461	0.000
z	0.000	0.000	-0.935

Polar
3z²-r²	-1.870
x²-y²	9.238
xy	3.071
xz	0.000
yz	0.000

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

	x	y	z
x	10.511	-0.832	0.000
y	-0.832	9.691	0.000
z	0.000	0.000	9.614

<r²> (average value of r²) Å²

<r²>	224.838
(<r²>)^1/2	14.995

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

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