CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.910789
Energy at 298.15K	-272.923947
HF Energy	-272.910789
Nuclear repulsion energy	255.656946

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3727	18.87
2	A'	3036	2996	58.66
3	A'	3036	2996	88.59
4	A'	2971	2933	2.05
5	A'	2967	2929	68.48
6	A'	2943	2905	14.45
7	A'	2927	2889	45.68
8	A'	1494	1474	0.98
9	A'	1481	1462	7.94
10	A'	1480	1461	10.81
11	A'	1460	1441	2.61
12	A'	1419	1401	2.46
13	A'	1393	1375	3.36
14	A'	1347	1330	1.09
15	A'	1301	1284	22.18
16	A'	1219	1203	19.35
17	A'	1176	1161	3.64
18	A'	1100	1086	2.96
19	A'	1012	998	97.31
20	A'	967	955	12.30
21	A'	934	922	12.97
22	A'	781	771	5.17
23	A'	546	539	1.49
24	A'	399	394	6.06
25	A'	321	317	5.25
26	A'	238	235	0.19
27	A'	209	206	1.81
28	A"	3034	2995	27.30
29	A"	3030	2990	1.16
30	A"	3009	2970	51.63
31	A"	2965	2927	61.52
32	A"	2954	2915	11.30
33	A"	1468	1449	0.96
34	A"	1458	1439	0.57
35	A"	1371	1354	5.79
36	A"	1339	1321	2.36
37	A"	1296	1279	0.12
38	A"	1224	1208	0.06
39	A"	1148	1133	3.99
40	A"	980	967	0.00
41	A"	946	934	0.01
42	A"	911	900	0.38
43	A"	778	768	0.15
44	A"	362	358	0.00
45	A"	257	254	96.60
46	A"	220	217	2.78
47	A"	100	98	0.11
48	A"	46	45	9.50

Unscaled Zero Point Vibrational Energy (zpe) 35413.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34953.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.19976	0.06178	0.05540

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.196	-0.452	2.172
H2	1.196	-0.452	-2.172
H3	0.342	-1.732	-1.296
H4	0.342	-1.732	1.296
H5	2.106	-1.699	-1.302
H6	2.106	-1.699	1.302
H7	0.187	1.498	0.880
H8	0.187	1.498	-0.880
H9	-1.500	-0.339	-0.889
H10	-1.500	-0.339	0.889
C11	1.212	-1.067	-1.265
C12	1.212	-1.067	1.265
C13	0.081	0.851	0.000
C14	-1.335	0.287	0.000
H15	-3.144	1.052	0.000
O16	-2.244	1.398	0.000
H17	2.150	0.376	0.000
C18	1.212	-0.197	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		4.3438	3.7942	1.7711	3.8018	1.7719	2.5475	3.7593	4.0808	2.9881	3.4920	1.0957	2.7673	3.4155	5.0802	4.4693	2.5125	2.1868
H2	4.3438		1.7711	3.7942	1.7719	3.8018	3.7593	2.5475	2.9881	4.0808	1.0957	3.4920	2.7673	3.4155	5.0802	4.4693	2.5125	2.1868
H3	3.7942	1.7711		2.5920	1.7646	3.1408	3.8980	3.2609	2.3452	3.1795	1.0958	2.7858	2.9019	2.9270	4.6453	4.2624	3.0652	2.1893
H4	1.7711	3.7942	2.5920		3.1408	1.7646	3.2609	3.8980	3.1795	2.3452	2.7858	1.0958	2.9019	2.9270	4.6453	4.2624	3.0652	2.1893
H5	3.8018	1.7719	1.7646	3.1408		2.6046	4.3203	3.7526	3.8763	4.4337	1.0955	2.7914	3.5070	4.1805	6.0679	5.4967	2.4505	2.1795
H6	1.7719	3.8018	3.1408	1.7646	2.6046		3.7526	4.3203	4.4337	3.8763	2.7914	1.0955	3.5070	4.1805	6.0679	5.4967	2.4505	2.1795
H7	2.5475	3.7593	3.8980	3.2609	4.3203	3.7526		1.7595	3.0581	2.4947	3.4974	2.7891	1.0974	2.1344	3.4735	2.5875	2.4256	2.1677
H8	3.7593	2.5475	3.2609	3.8980	3.7526	4.3203	1.7595		2.4947	3.0581	2.7891	3.4974	1.0974	2.1344	3.4735	2.5875	2.4256	2.1677
H9	4.0808	2.9881	2.3452	3.1795	3.8763	4.4337	3.0581	2.4947		1.7782	2.8333	3.5395	2.1694	1.1001	2.3292	2.0887	3.8243	2.8578
H10	2.9881	4.0808	3.1795	2.3452	4.4337	3.8763	2.4947	3.0581	1.7782		3.5395	2.8333	2.1694	1.1001	2.3292	2.0887	3.8243	2.8578
C11	3.4920	1.0957	1.0958	2.7858	1.0955	2.7914	3.4974	2.7891	2.8333	3.5395		2.5309	2.5611	3.1494	5.0060	4.4299	2.1365	1.5355
C12	1.0957	3.4920	2.7858	1.0958	2.7914	1.0955	2.7891	3.4974	3.5395	2.8333	2.5309		2.5611	3.1494	5.0060	4.4299	2.1365	1.5355
C13	2.7673	2.7673	2.9019	2.9019	3.5070	3.5070	1.0974	1.0974	2.1694	2.1694	2.5611	2.5611		1.5233	3.2304	2.3885	2.1226	1.5422
C14	3.4155	3.4155	2.9270	2.9270	4.1805	4.1805	2.1344	2.1344	1.1001	1.1001	3.1494	3.1494	1.5233		1.9640	1.4362	3.4852	2.5920
H15	5.0802	5.0802	4.6453	4.6453	6.0679	6.0679	3.4735	3.4735	2.3292	2.3292	5.0060	5.0060	3.2304	1.9640		0.9635	5.3360	4.5309
O16	4.4693	4.4693	4.2624	4.2624	5.4967	5.4967	2.5875	2.5875	2.0887	2.0887	4.4299	4.4299	2.3885	1.4362	0.9635		4.5111	3.8067
H17	2.5125	2.5125	3.0652	3.0652	2.4505	2.4505	2.4256	2.4256	3.8243	3.8243	2.1365	2.1365	2.1226	3.4852	5.3360	4.5111		1.0994
C18	2.1868	2.1868	2.1893	2.1893	2.1795	2.1795	2.1677	2.1677	2.8578	2.8578	1.5355	1.5355	1.5422	2.5920	4.5309	3.8067	1.0994

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	107.814	H1	C12	H6	107.853
H1	C12	C18	111.419	H2	C11	H3	107.814
H2	C11	H5	107.853	H2	C11	C18	111.419
H3	C11	H5	107.213	H3	C11	C18	111.516
H4	C12	H6	107.213	H4	C12	C18	111.516
H5	C11	C18	110.837	H6	C12	C18	110.837
H7	C13	H8	106.411	H7	C13	C14	107.673
H7	C13	C18	109.279	H8	C13	C14	107.673
H8	C13	C18	109.279	H9	C14	H10	107.589
H9	C14	C13	110.601	H9	C14	O16	110.081
H10	C14	C13	110.601	H10	C14	O16	110.081
C11	C18	C12	111.106	C11	C18	C13	112.820
C11	C18	H17	106.966	C12	C18	C13	112.820
C12	C18	H17	106.966	C13	C14	O16	107.898
C13	C18	H17	105.657	C14	C13	C18	116.093
C14	O16	H15	108.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	H	0.116
2	H	0.116
3	H	0.130
4	H	0.130
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.115
9	H	0.111
10	H	0.111
11	C	-0.376
12	C	-0.376
13	C	-0.060
14	C	0.004
15	H	0.203
16	O	-0.586
17	H	0.081
18	C	-0.064

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

	x	y	z	Total
	-0.135	-1.432	0.000	1.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.825	3.155	0.000
y	3.155	-44.484	0.000
z	0.000	0.000	-40.984

Traceless
	x	y	z
x	6.909	3.155	0.000
y	3.155	-6.080	0.000
z	0.000	0.000	-0.829

Polar
3z²-r²	-1.659
x²-y²	8.660
xy	3.155
xz	0.000
yz	0.000

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

	x	y	z
x	11.082	-0.981	0.000
y	-0.981	10.308	0.000
z	0.000	0.000	10.262

<r²> (average value of r²) Å²

<r²>	224.800
(<r²>)^1/2	14.993

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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