CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-272.915183
Energy at 298.15K	-272.928391
HF Energy	-272.915183
Nuclear repulsion energy	255.725657

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3703	15.12
2	A'	3043	3000	57.12
3	A'	3042	3000	92.49
4	A'	2979	2937	3.06
5	A'	2975	2933	66.77
6	A'	2952	2911	13.79
7	A'	2925	2884	49.51
8	A'	1496	1475	0.69
9	A'	1482	1462	6.18
10	A'	1481	1460	9.71
11	A'	1461	1440	2.50
12	A'	1426	1406	2.87
13	A'	1394	1374	3.28
14	A'	1351	1332	0.84
15	A'	1305	1287	24.49
16	A'	1224	1207	20.69
17	A'	1179	1162	3.62
18	A'	1104	1089	2.79
19	A'	1016	1001	93.61
20	A'	970	957	9.18
21	A'	935	922	13.41
22	A'	781	770	5.05
23	A'	546	539	1.31
24	A'	399	393	5.84
25	A'	321	317	4.97
26	A'	239	236	0.19
27	A'	209	206	1.69
28	A"	3041	2998	27.53
29	A"	3036	2994	1.19
30	A"	3015	2973	51.95
31	A"	2972	2931	53.94
32	A"	2952	2910	27.63
33	A"	1469	1449	0.81
34	A"	1458	1438	0.56
35	A"	1373	1354	5.74
36	A"	1343	1324	2.24
37	A"	1299	1281	0.08
38	A"	1224	1207	0.02
39	A"	1151	1134	4.53
40	A"	982	968	0.04
41	A"	948	934	0.01
42	A"	913	900	0.48
43	A"	780	770	0.10
44	A"	362	357	0.00
45	A"	267	264	94.84
46	A"	222	219	2.01
47	A"	101	99	0.07
48	A"	53	52	7.88

Unscaled Zero Point Vibrational Energy (zpe) 35474.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34978.0 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/cc-pVTZ

A	B	C
0.20004	0.06179	0.05540

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.198	-0.454	2.171
H2	1.198	-0.454	-2.171
H3	0.338	-1.731	-1.298
H4	0.338	-1.731	1.298
H5	2.102	-1.704	-1.300
H6	2.102	-1.704	1.300
H7	0.187	1.495	0.880
H8	0.187	1.495	-0.880
H9	-1.502	-0.338	-0.889
H10	-1.502	-0.338	0.889
C11	1.210	-1.070	-1.265
C12	1.210	-1.070	1.265
C13	0.081	0.848	0.000
C14	-1.336	0.290	0.000
H15	-3.138	1.057	0.000
O16	-2.239	1.406	0.000
H17	2.148	0.372	0.000
C18	1.210	-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	3.7952	1.7709	3.7986	1.7721	2.5468	3.7583	4.0825	2.9917	3.4908	1.0955	2.7670	3.4192	5.0790	4.4705	2.5093	2.1857
H2	4.3419		1.7709	3.7952	1.7721	3.7986	3.7583	2.5468	2.9917	4.0825	1.0955	3.4908	2.7670	3.4192	5.0790	4.4705	2.5093	2.1857
H3	3.7952	1.7709		2.5951	1.7649	3.1404	3.8949	3.2565	2.3437	3.1788	1.0956	2.7868	2.8987	2.9278	4.6409	4.2622	3.0635	2.1882
H4	1.7709	3.7952	2.5951		3.1404	1.7649	3.2565	3.8949	3.1788	2.3437	2.7868	1.0956	2.8987	2.9278	4.6409	4.2622	3.0635	2.1882
H5	3.7986	1.7721	1.7649	3.1404		2.6000	4.3190	3.7522	3.8766	4.4327	1.0954	2.7890	3.5060	4.1824	6.0642	5.4964	2.4501	2.1788
H6	1.7721	3.7986	3.1404	1.7649	2.6000		3.7522	4.3190	4.4327	3.8766	2.7890	1.0954	3.5060	4.1824	6.0642	5.4964	2.4501	2.1788
H7	2.5468	3.7583	3.8949	3.2565	4.3190	3.7522		1.7594	3.0560	2.4925	3.4961	2.7877	1.0971	2.1323	3.4668	2.5818	2.4250	2.1668
H8	3.7583	2.5468	3.2565	3.8949	3.7522	4.3190	1.7594		2.4925	3.0560	2.7877	3.4961	1.0971	2.1323	3.4668	2.5818	2.4250	2.1668
H9	4.0825	2.9917	2.3437	3.1788	3.8766	4.4327	3.0560	2.4925		1.7772	2.8344	3.5398	2.1681	1.1006	2.3263	2.0917	3.8234	2.8575
H10	2.9917	4.0825	3.1788	2.3437	4.4327	3.8766	2.4925	3.0560	1.7772		3.5398	2.8344	2.1681	1.1006	2.3263	2.0917	3.8234	2.8575
C11	3.4908	1.0955	1.0956	2.7868	1.0954	2.7890	3.4961	2.7877	2.8344	3.5398		2.5302	2.5600	3.1519	5.0028	4.4301	2.1350	1.5348
C12	1.0955	3.4908	2.7868	1.0956	2.7890	1.0954	2.7877	3.4961	3.5398	2.8344	2.5302		2.5600	3.1519	5.0028	4.4301	2.1350	1.5348
C13	2.7670	2.7670	2.8987	2.8987	3.5060	3.5060	1.0971	1.0971	2.1681	2.1681	2.5600	2.5600		1.5229	3.2249	2.3854	2.1218	1.5414
C14	3.4192	3.4192	2.9278	2.9278	4.1824	4.1824	2.1323	2.1323	1.1006	1.1006	3.1519	3.1519	1.5229		1.9578	1.4354	3.4856	2.5935
H15	5.0790	5.0790	4.6409	4.6409	6.0642	6.0642	3.4668	3.4668	2.3263	2.3263	5.0028	5.0028	3.2249	1.9578		0.9643	5.3301	4.5262
O16	4.4705	4.4705	4.2622	4.2622	5.4964	5.4964	2.5818	2.5818	2.0917	2.0917	4.4301	4.4301	2.3854	1.4354	0.9643		4.5072	3.8049
H17	2.5093	2.5093	3.0635	3.0635	2.4501	2.4501	2.4250	2.4250	3.8234	3.8234	2.1350	2.1350	2.1218	3.4856	5.3301	4.5072		1.0988
C18	2.1857	2.1857	2.1882	2.1882	2.1788	2.1788	2.1668	2.1668	2.8575	2.8575	1.5348	1.5348	1.5414	2.5935	4.5262	3.8049	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	107.827	H1	C12	H6	107.881
H1	C12	C18	111.392	H2	C11	H3	107.827
H2	C11	H5	107.881	H2	C11	C18	111.392
H3	C11	H5	107.250	H3	C11	C18	111.474
H4	C12	H6	107.250	H4	C12	C18	111.474
H5	C11	C18	110.832	H6	C12	C18	110.832
H7	C13	H8	106.451	H7	C13	C14	107.582
H7	C13	C18	109.285	H8	C13	C14	107.582
H8	C13	C18	109.285	H9	C14	H10	107.495
H9	C14	C13	110.479	H9	C14	O16	110.360
H10	C14	C13	110.479	H10	C14	O16	110.360
C11	C18	C12	111.133	C11	C18	C13	112.852
C11	C18	H17	106.911	C12	C18	C13	112.852
C12	C18	H17	106.911	C13	C14	O16	107.686
C13	C18	H17	105.663	C14	C13	C18	116.215
C14	O16	H15	108.142

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.079
2	H	0.079
3	H	0.072
4	H	0.072
5	H	0.078
6	H	0.078
7	H	0.067
8	H	0.067
9	H	0.043
10	H	0.043
11	C	-0.260
12	C	-0.260
13	C	-0.104
14	C	0.029
15	H	0.187
16	O	-0.326
17	H	0.065
18	C	-0.005

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

	x	y	z	Total
	-0.273	-1.308	0.000	1.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.314	2.724	0.000
y	2.724	-43.918	0.000
z	0.000	0.000	-40.662

Traceless
	x	y	z
x	6.976	2.724	0.000
y	2.724	-5.930	0.000
z	0.000	0.000	-1.046

Polar
3z²-r²	-2.092
x²-y²	8.604
xy	2.724
xz	0.000
yz	0.000

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

	x	y	z
x	10.690	-0.869	0.000
y	-0.869	9.804	0.000
z	0.000	0.000	9.705

<r²> (average value of r²) Å²

<r²>	224.443
(<r²>)^1/2	14.981

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

using model chemistry: B97D3/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/cc-pVTZ

States and conformations

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