CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-272.902828
Energy at 298.15K	-272.916167
Nuclear repulsion energy	256.377669

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3720	22.53
2	A'	3117	2997	40.22
3	A'	3115	2995	71.15
4	A'	3042	2925	17.54
5	A'	3038	2921	37.28
6	A'	3020	2903	11.98
7	A'	2977	2862	47.85
8	A'	1523	1465	1.49
9	A'	1505	1447	4.83
10	A'	1503	1445	9.49
11	A'	1482	1425	2.47
12	A'	1460	1403	4.04
13	A'	1413	1358	2.96
14	A'	1369	1316	1.41
15	A'	1338	1286	30.37
16	A'	1249	1201	24.19
17	A'	1205	1159	4.24
18	A'	1130	1087	1.88
19	A'	1084	1042	95.97
20	A'	1004	965	3.16
21	A'	960	923	10.33
22	A'	806	775	4.55
23	A'	553	531	1.12
24	A'	398	383	5.87
25	A'	323	310	4.57
26	A'	253	243	0.11
27	A'	206	198	1.76
28	A"	3115	2995	19.65
29	A"	3110	2990	1.20
30	A"	3085	2966	38.31
31	A"	3035	2918	39.87
32	A"	3007	2891	38.81
33	A"	1491	1433	0.72
34	A"	1479	1422	0.57
35	A"	1393	1339	7.73
36	A"	1364	1311	1.03
37	A"	1316	1265	0.17
38	A"	1246	1198	0.02
39	A"	1179	1134	4.54
40	A"	1007	968	0.30
41	A"	962	925	0.00
42	A"	922	886	0.87
43	A"	789	759	0.05
44	A"	364	350	0.03
45	A"	280	269	101.92
46	A"	238	229	1.66
47	A"	103	99	0.03
48	A"	67	65	7.94

Unscaled Zero Point Vibrational Energy (zpe) 36246.8 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34847.6 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 B3PW91/6-31G(2df,p)

A	B	C
0.20106	0.06211	0.05565

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.242	-0.345	2.170
H2	1.242	-0.345	-2.170
H3	0.490	-1.693	-1.303
H4	0.490	-1.693	1.303
H5	2.244	-1.511	-1.293
H6	2.244	-1.511	1.293
H7	0.046	1.502	0.878
H8	0.046	1.502	-0.878
H9	-1.474	-0.472	-0.887
H10	-1.474	-0.472	0.887
C11	1.300	-0.956	-1.262
C12	1.300	-0.956	1.262
C13	0.000	0.845	0.000
C14	-1.365	0.173	0.000
H15	-3.205	0.787	0.000
O16	-2.339	1.201	0.000
H17	2.099	0.564	0.000
C18	1.218	-0.093	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		4.3391	3.8004	1.7695	3.7891	1.7697	2.5513	3.7586	4.0901	3.0057	3.4864	1.0954	2.7687	3.4307	5.0754	4.4629	2.5037	2.1843
H2	4.3391		1.7695	3.8004	1.7697	3.7891	3.7586	2.5513	3.0057	4.0901	1.0954	3.4864	2.7687	3.4307	5.0754	4.4629	2.5037	2.1843
H3	3.8004	1.7695		2.6069	1.7631	3.1389	3.8939	3.2536	2.3499	3.1851	1.0957	2.7897	2.8951	2.9365	4.6372	4.2518	3.0626	2.1883
H4	1.7695	3.8004	2.6069		3.1389	1.7631	3.2536	3.8939	3.1851	2.3499	2.7897	1.0957	2.8951	2.9365	4.6372	4.2518	3.0626	2.1883
H5	3.7891	1.7697	1.7631	3.1389		2.5870	4.3154	3.7525	3.8815	4.4333	1.0952	2.7804	3.5016	4.1874	6.0535	5.4801	2.4494	2.1769
H6	1.7697	3.7891	3.1389	1.7631	2.5870		3.7525	4.3154	4.4333	3.8815	2.7804	1.0952	3.5016	4.1874	6.0535	5.4801	2.4494	2.1769
H7	2.5513	3.7586	3.8939	3.2536	4.3154	3.7525		1.7556	3.0528	2.4913	3.4921	2.7861	1.0973	2.1280	3.4426	2.5594	2.4215	2.1645
H8	3.7586	2.5513	3.2536	3.8939	3.7525	4.3154	1.7556		2.4913	3.0528	2.7861	3.4921	1.0973	2.1280	3.4426	2.5594	2.4215	2.1645
H9	4.0901	3.0057	2.3499	3.1851	3.8815	4.4333	3.0528	2.4913		1.7733	2.8408	3.5422	2.1661	1.1018	2.3170	2.0816	3.8238	2.8587
H10	3.0057	4.0901	3.1851	2.3499	4.4333	3.8815	2.4913	3.0528	1.7733		3.5422	2.8408	2.1661	1.1018	2.3170	2.0816	3.8238	2.8587
C11	3.4864	1.0954	1.0957	2.7897	1.0952	2.7804	3.4921	2.7861	2.8408	3.5422		2.5247	2.5552	3.1579	4.9929	4.4147	2.1311	1.5317
C12	1.0954	3.4864	2.7897	1.0957	2.7804	1.0952	2.7861	3.4921	3.5422	2.8408	2.5247		2.5552	3.1579	4.9929	4.4147	2.1311	1.5317
C13	2.7687	2.7687	2.8951	2.8951	3.5016	3.5016	1.0973	1.0973	2.1661	2.1661	2.5552	2.5552		1.5214	3.2053	2.3657	2.1178	1.5369
C14	3.4307	3.4307	2.9365	2.9365	4.1874	4.1874	2.1280	2.1280	1.1018	1.1018	3.1579	3.1579	1.5214		1.9396	1.4160	3.4858	2.5961
H15	5.0754	5.0754	4.6372	4.6372	6.0535	6.0535	3.4426	3.4426	2.3170	2.3170	4.9929	4.9929	3.2053	1.9396		0.9596	5.3084	4.5090
O16	4.4629	4.4629	4.2518	4.2518	5.4801	5.4801	2.5594	2.5594	2.0816	2.0816	4.4147	4.4147	2.3657	1.4160	0.9596		4.4833	3.7843
H17	2.5037	2.5037	3.0626	3.0626	2.4494	2.4494	2.4215	2.4215	3.8238	3.8238	2.1311	2.1311	2.1178	3.4858	5.3084	4.4833		1.0990
C18	2.1843	2.1843	2.1883	2.1883	2.1769	2.1769	2.1645	2.1645	2.8587	2.8587	1.5317	1.5317	1.5369	2.5961	4.5090	3.7843	1.0990

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	107.721	H1	C12	H6	107.776
H1	C12	C18	111.424	H2	C11	H3	107.721
H2	C11	H5	107.776	H2	C11	C18	111.424
H3	C11	H5	107.164	H3	C11	C18	111.718
H4	C12	H6	107.164	H4	C12	C18	111.718
H5	C11	C18	110.835	H6	C12	C18	110.835
H7	C13	H8	106.254	H7	C13	C14	107.600
H7	C13	C18	109.375	H8	C13	C14	107.600
H8	C13	C18	109.375	H9	C14	H10	107.174
H9	C14	C13	110.309	H9	C14	O16	110.919
H10	C14	C13	110.309	H10	C14	O16	110.919
C11	C18	C12	111.010	C11	C18	C13	112.758
C11	C18	H17	107.061	C12	C18	C13	112.758
C12	C18	H17	107.061	C13	C14	O16	107.240
C13	C18	H17	105.715	C14	C13	C18	116.176
C14	O16	H15	107.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.136
2	H	0.136
3	H	0.135
4	H	0.135
5	H	0.135
6	H	0.135
7	H	0.128
8	H	0.128
9	H	0.106
10	H	0.106
11	C	-0.444
12	C	-0.444
13	C	-0.231
14	C	-0.095
15	H	0.301
16	O	-0.447
17	H	0.107
18	C	-0.028

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

	x	y	z	Total
	-0.228	-1.283	0.000	1.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.683	3.171	0.000
y	3.171	-42.188	0.000
z	0.000	0.000	-39.624

Traceless
	x	y	z
x	6.222	3.171	0.000
y	3.171	-5.035	0.000
z	0.000	0.000	-1.188

Polar
3z²-r²	-2.375
x²-y²	7.505
xy	3.171
xz	0.000
yz	0.000

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

	x	y	z
x	9.616	-0.671	0.000
y	-0.671	8.461	0.000
z	0.000	0.000	8.546

<r²> (average value of r²) Å²

<r²>	222.888
(<r²>)^1/2	14.929

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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