CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.920163
Energy at 298.15K	-272.933348
HF Energy	-272.920163
Nuclear repulsion energy	255.645831

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3696	18.50
2	A'	3042	2995	55.07
3	A'	3041	2994	89.88
4	A'	2977	2932	2.75
5	A'	2974	2928	67.47
6	A'	2951	2906	13.85
7	A'	2933	2888	45.76
8	A'	1493	1470	0.96
9	A'	1481	1458	7.37
10	A'	1479	1457	10.49
11	A'	1459	1437	2.60
12	A'	1420	1398	2.80
13	A'	1393	1372	3.36
14	A'	1350	1330	1.22
15	A'	1303	1283	21.62
16	A'	1220	1201	19.01
17	A'	1178	1160	3.56
18	A'	1102	1085	3.07
19	A'	1009	994	94.59
20	A'	967	953	14.92
21	A'	935	921	13.15
22	A'	781	769	5.16
23	A'	547	538	1.48
24	A'	399	393	6.07
25	A'	321	316	5.23
26	A'	238	235	0.18
27	A'	209	206	1.79
28	A"	3040	2993	26.20
29	A"	3035	2988	1.49
30	A"	3015	2969	51.18
31	A"	2972	2926	59.39
32	A"	2960	2914	12.31
33	A"	1468	1445	0.87
34	A"	1457	1435	0.55
35	A"	1372	1351	5.92
36	A"	1342	1322	2.21
37	A"	1298	1279	0.11
38	A"	1224	1205	0.09
39	A"	1149	1131	3.92
40	A"	981	966	0.00
41	A"	948	933	0.01
42	A"	913	899	0.37
43	A"	777	765	0.15
44	A"	363	357	0.00
45	A"	262	258	94.22
46	A"	221	217	1.94
47	A"	99	98	0.05
48	A"	49	48	8.77

Unscaled Zero Point Vibrational Energy (zpe) 35448.2 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34905.9 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/aug-cc-pVTZ

A	B	C
0.19999	0.06173	0.05536

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.197	-0.454	2.171
H2	1.197	-0.454	-2.171
H3	0.339	-1.734	-1.297
H4	0.339	-1.734	1.297
H5	2.104	-1.703	-1.301
H6	2.104	-1.703	1.301
H7	0.190	1.495	0.880
H8	0.190	1.495	-0.880
H9	-1.502	-0.335	-0.889
H10	-1.502	-0.335	0.889
C11	1.211	-1.070	-1.265
C12	1.211	-1.070	1.265
C13	0.082	0.849	0.000
C14	-1.334	0.290	0.000
H15	-3.142	1.059	0.000
O16	-2.242	1.406	0.000
H17	2.149	0.371	0.000
C18	1.211	-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		4.3419	3.7944	1.7712	3.7993	1.7721	2.5456	3.7576	4.0820	2.9903	3.4909	1.0955	2.7664	3.4164	5.0822	4.4717	2.5100	2.1856
H2	4.3419		1.7712	3.7944	1.7721	3.7993	3.7576	2.5456	2.9903	4.0820	1.0955	3.4909	2.7664	3.4164	5.0822	4.4717	2.5100	2.1856
H3	3.7944	1.7712		2.5934	1.7647	3.1401	3.8970	3.2593	2.3481	3.1820	1.0957	2.7861	2.9014	2.9287	4.6480	4.2662	3.0635	2.1884
H4	1.7712	3.7944	2.5934		3.1401	1.7647	3.2593	3.8970	3.1820	2.3481	2.7861	1.0957	2.9014	2.9287	4.6480	4.2662	3.0635	2.1884
H5	3.7993	1.7721	1.7647	3.1401		2.6013	4.3180	3.7507	3.8787	4.4351	1.0954	2.7896	3.5059	4.1813	6.0698	5.4992	2.4486	2.1783
H6	1.7721	3.7993	3.1401	1.7647	2.6013		3.7507	4.3180	4.4351	3.8787	2.7896	1.0954	3.5059	4.1813	6.0698	5.4992	2.4486	2.1783
H7	2.5456	3.7576	3.8970	3.2593	4.3180	3.7507		1.7596	3.0570	2.4932	3.4961	2.7876	1.0971	2.1333	3.4740	2.5881	2.4234	2.1664
H8	3.7576	2.5456	3.2593	3.8970	3.7507	4.3180	1.7596		2.4932	3.0570	2.7876	3.4961	1.0971	2.1333	3.4740	2.5881	2.4234	2.1664
H9	4.0820	2.9903	2.3481	3.1820	3.8787	4.4351	3.0570	2.4932		1.7782	2.8356	3.5412	2.1686	1.0998	2.3291	2.0901	3.8234	2.8580
H10	2.9903	4.0820	3.1820	2.3481	4.4351	3.8787	2.4932	3.0570	1.7782		3.5412	2.8356	2.1686	1.0998	2.3291	2.0901	3.8234	2.8580
C11	3.4909	1.0955	1.0957	2.7861	1.0954	2.7896	3.4961	2.7876	2.8356	3.5412		2.5303	2.5605	3.1505	5.0080	4.4328	2.1348	1.5347
C12	1.0955	3.4909	2.7861	1.0957	2.7896	1.0954	2.7876	3.4961	3.5412	2.8356	2.5303		2.5605	3.1505	5.0080	4.4328	2.1348	1.5347
C13	2.7664	2.7664	2.9014	2.9014	3.5059	3.5059	1.0971	1.0971	2.1686	2.1686	2.5605	2.5605		1.5226	3.2310	2.3898	2.1211	1.5415
C14	3.4164	3.4164	2.9287	2.9287	4.1813	4.1813	2.1333	2.1333	1.0998	1.0998	3.1505	3.1505	1.5226		1.9649	1.4384	3.4837	2.5917
H15	5.0822	5.0822	4.6480	4.6480	6.0698	6.0698	3.4740	3.4740	2.3291	2.3291	5.0080	5.0080	3.2310	1.9649		0.9643	5.3353	4.5316
O16	4.4717	4.4717	4.2662	4.2662	5.4992	5.4992	2.5881	2.5881	2.0901	2.0901	4.4328	4.4328	2.3898	1.4384	0.9643		4.5109	3.8082
H17	2.5100	2.5100	3.0635	3.0635	2.4486	2.4486	2.4234	2.4234	3.8234	3.8234	2.1348	2.1348	2.1211	3.4837	5.3353	4.5109		1.0988
C18	2.1856	2.1856	2.1884	2.1884	2.1783	2.1783	2.1664	2.1664	2.8580	2.8580	1.5347	1.5347	1.5415	2.5917	4.5316	3.8082	1.0988

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	107.867	H1	C12	H6	107.965
H1	C12	C18	111.299	H2	C11	H3	107.867
H2	C11	H5	107.965	H2	C11	C18	111.299
H3	C11	H5	107.304	H3	C11	C18	111.512
H4	C12	H6	107.304	H4	C12	C18	111.512
H5	C11	C18	110.720	H6	C12	C18	110.720
H7	C13	H8	106.628	H7	C13	C14	107.944
H7	C13	C18	109.220	H8	C13	C14	107.944
H8	C13	C18	109.220	H9	C14	H10	107.882
H9	C14	C13	110.542	H9	C14	O16	110.147
H10	C14	C13	110.542	H10	C14	O16	110.147
C11	C18	C12	111.043	C11	C18	C13	112.682
C11	C18	H17	107.150	C12	C18	C13	112.682
C12	C18	H17	107.150	C13	C14	O16	107.593
C13	C18	H17	105.672	C14	C13	C18	115.519
C14	O16	H15	108.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.115
2	H	0.115
3	H	0.174
4	H	0.174
5	H	0.059
6	H	0.059
7	H	0.051
8	H	0.051
9	H	0.095
10	H	0.095
11	C	-0.690
12	C	-0.690
13	C	-0.042
14	C	0.030
15	H	0.085
16	O	-0.527
17	H	0.049
18	C	0.795

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

	x	y	z	Total
	-0.125	-1.405	0.000	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.898	3.083	0.000
y	3.083	-44.454	0.000
z	0.000	0.000	-40.960

Traceless
	x	y	z
x	6.808	3.083	0.000
y	3.083	-6.025	0.000
z	0.000	0.000	-0.784

Polar
3z²-r²	-1.567
x²-y²	8.555
xy	3.083
xz	0.000
yz	0.000

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

	x	y	z
x	11.253	-0.970	0.000
y	-0.970	10.478	0.000
z	0.000	0.000	10.395

<r²> (average value of r²) Å²

<r²>	224.897
(<r²>)^1/2	14.997

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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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