CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-272.891244
Energy at 298.15K	-272.904611
Nuclear repulsion energy	255.893702

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3691	25.56
2	A'	3120	3011	38.86
3	A'	3118	3008	70.85
4	A'	3043	2936	21.04
5	A'	3037	2931	38.00
6	A'	3021	2915	12.40
7	A'	2976	2872	51.41
8	A'	1501	1449	1.34
9	A'	1481	1429	5.45
10	A'	1479	1427	10.73
11	A'	1465	1414	2.32
12	A'	1448	1397	3.68
13	A'	1399	1350	2.93
14	A'	1359	1311	1.46
15	A'	1337	1291	31.40
16	A'	1245	1201	25.73
17	A'	1200	1158	5.76
18	A'	1125	1086	1.10
19	A'	1086	1048	98.00
20	A'	1006	971	3.93
21	A'	964	930	9.95
22	A'	811	782	5.12
23	A'	555	536	1.31
24	A'	400	386	6.08
25	A'	324	313	4.79
26	A'	254	245	0.20
27	A'	204	196	1.71
28	A"	3119	3010	19.57
29	A"	3113	3004	0.69
30	A"	3086	2978	41.10
31	A"	3034	2928	44.69
32	A"	3009	2904	40.33
33	A"	1466	1415	0.77
34	A"	1455	1404	0.50
35	A"	1384	1336	8.45
36	A"	1352	1305	0.60
37	A"	1307	1262	0.13
38	A"	1237	1193	0.02
39	A"	1172	1131	4.56
40	A"	1009	973	0.38
41	A"	958	924	0.00
42	A"	917	885	0.82
43	A"	794	767	0.08
44	A"	368	355	0.06
45	A"	289	279	103.20
46	A"	235	226	1.16
47	A"	104	101	0.02
48	A"	70	67	8.40

Unscaled Zero Point Vibrational Energy (zpe) 36129.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34864.7 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 B3PW91/cc-pVDZ

A	B	C
0.20087	0.06192	0.05546

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.247	-0.347	2.175
H2	1.247	-0.347	-2.175
H3	0.483	-1.701	-1.311
H4	0.483	-1.701	1.311
H5	2.247	-1.525	-1.293
H6	2.247	-1.525	1.293
H7	0.049	1.502	0.882
H8	0.049	1.502	-0.882
H9	-1.484	-0.469	-0.892
H10	-1.484	-0.469	0.892
C11	1.300	-0.963	-1.263
C12	1.300	-0.963	1.263
C13	0.000	0.840	0.000
C14	-1.368	0.179	0.000
H15	-3.206	0.808	0.000
O16	-2.333	1.219	0.000
H17	2.103	0.559	0.000
C18	1.216	-0.101	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		4.3509	3.8174	1.7792	3.7974	1.7791	2.5554	3.7689	4.1087	3.0203	3.4932	1.1020	2.7744	3.4426	5.0893	4.4726	2.5074	2.1896
H2	4.3509		1.7792	3.8174	1.7791	3.7974	3.7689	2.5554	3.0203	4.1087	1.1020	3.4932	2.7744	3.4426	5.0893	4.4726	2.5074	2.1896
H3	3.8174	1.7792		2.6217	1.7731	3.1505	3.9062	3.2610	2.3581	3.1994	1.1026	2.7994	2.8998	2.9461	4.6502	4.2633	3.0747	2.1949
H4	1.7792	3.8174	2.6217		3.1505	1.7731	3.2610	3.9062	3.1994	2.3581	2.7994	1.1026	2.8998	2.9461	4.6502	4.2633	3.0747	2.1949
H5	3.7974	1.7791	1.7731	3.1505		2.5868	4.3277	3.7638	3.8981	4.4507	1.1020	2.7834	3.5093	4.2009	6.0708	5.4936	2.4575	2.1829
H6	1.7791	3.7974	3.1505	1.7731	2.5868		3.7638	4.3277	4.4507	3.8981	2.7834	1.1020	3.5093	4.2009	6.0708	5.4936	2.4575	2.1829
H7	2.5554	3.7689	3.9062	3.2610	4.3277	3.7638		1.7639	3.0630	2.4973	3.4986	2.7902	1.1040	2.1302	3.4429	2.5553	2.4262	2.1701
H8	3.7689	2.5554	3.2610	3.9062	3.7638	4.3277	1.7639		2.4973	3.0630	2.7902	3.4986	1.1040	2.1302	3.4429	2.5553	2.4262	2.1701
H9	4.1087	3.0203	2.3581	3.1994	3.8981	4.4507	3.0630	2.4973		1.7834	2.8514	3.5545	2.1706	1.1084	2.3225	2.0900	3.8366	2.8671
H10	3.0203	4.1087	3.1994	2.3581	4.4507	3.8981	2.4973	3.0630	1.7834		3.5545	2.8514	2.1706	1.1084	2.3225	2.0900	3.8366	2.8671
C11	3.4932	1.1020	1.1026	2.7994	1.1020	2.7834	3.4986	2.7902	2.8514	3.5545		2.5255	2.5560	3.1650	5.0035	4.4218	2.1344	1.5311
C12	1.1020	3.4932	2.7994	1.1026	2.7834	1.1020	2.7902	3.4986	3.5545	2.8514	2.5255		2.5560	3.1650	5.0035	4.4218	2.1344	1.5311
C13	2.7744	2.7744	2.8998	2.8998	3.5093	3.5093	1.1040	1.1040	2.1706	2.1706	2.5560	2.5560		1.5198	3.2063	2.3635	2.1215	1.5372
C14	3.4426	3.4426	2.9461	2.9461	4.2009	4.2009	2.1302	2.1302	1.1084	1.1084	3.1650	3.1650	1.5198		1.9426	1.4188	3.4922	2.5994
H15	5.0893	5.0893	4.6502	4.6502	6.0708	6.0708	3.4429	3.4429	2.3225	2.3225	5.0035	5.0035	3.2063	1.9426		0.9653	5.3149	4.5145
O16	4.4726	4.4726	4.2633	4.2633	5.4936	5.4936	2.5553	2.5553	2.0900	2.0900	4.4218	4.4218	2.3635	1.4188	0.9653		4.4846	3.7863
H17	2.5074	2.5074	3.0747	3.0747	2.4575	2.4575	2.4262	2.4262	3.8366	3.8366	2.1344	2.1344	2.1215	3.4922	5.3149	4.4846		1.1057
C18	2.1896	2.1896	2.1949	2.1949	2.1829	2.1829	2.1701	2.1701	2.8671	2.8671	1.5311	1.5311	1.5372	2.5994	4.5145	3.7863	1.1057

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	107.608	H1	C12	H6	107.645
H1	C12	C18	111.476	H2	C11	H3	107.608
H2	C11	H5	107.645	H2	C11	C18	111.476
H3	C11	H5	107.077	H3	C11	C18	111.864
H4	C12	H6	107.077	H4	C12	C18	111.864
H5	C11	C18	110.947	H6	C12	C18	110.947
H7	C13	H8	106.041	H7	C13	C14	107.499
H7	C13	C18	109.400	H8	C13	C14	107.499
H8	C13	C18	109.400	H9	C14	H10	107.116
H9	C14	C13	110.377	H9	C14	O16	110.985
H10	C14	C13	110.377	H10	C14	O16	110.985
C11	C18	C12	111.118	C11	C18	C13	112.820
C11	C18	H17	106.978	C12	C18	C13	112.820
C12	C18	H17	106.978	C13	C14	O16	107.036
C13	C18	H17	105.619	C14	C13	C18	116.490
C14	O16	H15	107.614

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.037
2	H	0.037
3	H	0.037
4	H	0.037
5	H	0.036
6	H	0.036
7	H	0.033
8	H	0.033
9	H	0.023
10	H	0.023
11	C	-0.040
12	C	-0.040
13	C	-0.035
14	C	0.088
15	H	0.142
16	O	-0.277
17	H	0.021
18	C	-0.190

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

	x	y	z	Total
	-0.312	-1.319	0.000	1.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.797	3.065	0.000
y	3.065	-42.701	0.000
z	0.000	0.000	-39.981

Traceless
	x	y	z
x	6.544	3.065	0.000
y	3.065	-5.312	0.000
z	0.000	0.000	-1.233

Polar
3z²-r²	-2.465
x²-y²	7.904
xy	3.065
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	223.792
(<r²>)^1/2	14.960

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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