CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-272.993094
Energy at 298.15K	-273.006477
Nuclear repulsion energy	255.467112

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3673	11.99
2	A'	3109	2987	48.77
3	A'	3108	2986	84.42
4	A'	3042	2923	4.29
5	A'	3038	2919	52.89
6	A'	3016	2898	14.59
7	A'	2983	2866	48.66
8	A'	1545	1485	2.33
9	A'	1525	1465	5.83
10	A'	1524	1464	7.06
11	A'	1505	1446	2.22
12	A'	1471	1413	4.35
13	A'	1435	1379	2.47
14	A'	1383	1329	2.23
15	A'	1347	1295	26.41
16	A'	1250	1201	33.73
17	A'	1210	1162	3.53
18	A'	1131	1087	1.19
19	A'	1070	1028	98.95
20	A'	1001	962	2.75
21	A'	956	918	12.94
22	A'	798	767	4.83
23	A'	557	535	1.27
24	A'	403	388	6.15
25	A'	326	313	5.29
26	A'	256	246	0.15
27	A'	210	202	1.83
28	A"	3107	2986	25.02
29	A"	3102	2980	0.59
30	A"	3080	2960	44.77
31	A"	3035	2916	43.41
32	A"	3010	2892	41.90
33	A"	1512	1453	0.68
34	A"	1502	1443	0.55
35	A"	1416	1361	5.41
36	A"	1377	1323	2.24
37	A"	1327	1275	0.24
38	A"	1253	1204	0.04
39	A"	1183	1137	5.01
40	A"	1008	969	0.23
41	A"	969	931	0.00
42	A"	932	896	0.85
43	A"	801	769	0.00
44	A"	370	356	0.07
45	A"	285	274	113.39
46	A"	240	230	1.65
47	A"	106	102	0.02
48	A"	73	70	9.06

Unscaled Zero Point Vibrational Energy (zpe) 36355.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34929.9 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 B3LYP/6-31G**

A	B	C
0.19991	0.06156	0.05514

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.253	-0.351	2.174
H2	1.253	-0.351	-2.174
H3	0.491	-1.696	-1.313
H4	0.491	-1.696	1.313
H5	2.246	-1.523	-1.296
H6	2.246	-1.523	1.296
H7	0.047	1.502	0.878
H8	0.047	1.502	-0.878
H9	-1.484	-0.468	-0.887
H10	-1.484	-0.468	0.887
C11	1.305	-0.963	-1.268
C12	1.305	-0.963	1.268
C13	0.000	0.846	0.000
C14	-1.370	0.175	0.000
H15	-3.219	0.804	0.000
O16	-2.346	1.216	0.000
H17	2.104	0.558	0.000
C18	1.222	-0.098	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		4.3481	3.8146	1.7692	3.7954	1.7698	2.5619	3.7683	4.1072	3.0265	3.4961	1.0955	2.7797	3.4473	5.1045	4.4867	2.5055	2.1889
H2	4.3481		1.7692	3.8146	1.7698	3.7954	3.7683	2.5619	3.0265	4.1072	1.0955	3.4961	2.7797	3.4473	5.1045	4.4867	2.5055	2.1889
H3	3.8146	1.7692		2.6267	1.7638	3.1498	3.9019	3.2575	2.3644	3.2012	1.0958	2.8035	2.9026	2.9482	4.6627	4.2723	3.0671	2.1939
H4	1.7692	3.8146	2.6267		3.1498	1.7638	3.2575	3.9019	3.2012	2.3644	2.8035	1.0958	2.9026	2.9482	4.6627	4.2723	3.0671	2.1939
H5	3.7954	1.7698	1.7638	3.1498		2.5927	4.3259	3.7629	3.8981	4.4489	1.0954	2.7879	3.5124	4.2007	6.0801	5.5019	2.4561	2.1821
H6	1.7698	3.7954	3.1498	1.7638	2.5927		3.7629	4.3259	4.4489	3.8981	2.7879	1.0954	3.5124	4.2007	6.0801	5.5019	2.4561	2.1821
H7	2.5619	3.7683	3.9019	3.2575	4.3259	3.7629		1.7563	3.0559	2.4949	3.5019	2.7948	1.0973	2.1310	3.4536	2.5653	2.4272	2.1700
H8	3.7683	2.5619	3.2575	3.9019	3.7629	4.3259	1.7563		2.4949	3.0559	2.7948	3.5019	1.0973	2.1310	3.4536	2.5653	2.4272	2.1700
H9	4.1072	3.0265	2.3644	3.2012	3.8981	4.4489	3.0559	2.4949		1.7731	2.8581	3.5586	2.1709	1.1012	2.3271	2.0892	3.8357	2.8714
H10	3.0265	4.1072	3.2012	2.3644	4.4489	3.8981	2.4949	3.0559	1.7731		3.5586	2.8581	2.1709	1.1012	2.3271	2.0892	3.8357	2.8714
C11	3.4961	1.0955	1.0958	2.8035	1.0954	2.7879	3.5019	2.7948	2.8581	3.5586		2.5350	2.5657	3.1720	5.0199	4.4369	2.1356	1.5373
C12	1.0955	3.4961	2.8035	1.0958	2.7879	1.0954	2.7948	3.5019	3.5586	2.8581	2.5350		2.5657	3.1720	5.0199	4.4369	2.1356	1.5373
C13	2.7797	2.7797	2.9026	2.9026	3.5124	3.5124	1.0973	1.0973	2.1709	2.1709	2.5657	2.5657		1.5255	3.2192	2.3749	2.1237	1.5438
C14	3.4473	3.4473	2.9482	2.9482	4.2007	4.2007	2.1310	2.1310	1.1012	1.1012	3.1720	3.1720	1.5255		1.9527	1.4264	3.4956	2.6068
H15	5.1045	5.1045	4.6627	4.6627	6.0801	6.0801	3.4536	3.4536	2.3271	2.3271	5.0199	5.0199	3.2192	1.9527		0.9654	5.3288	4.5317
O16	4.4867	4.4867	4.2723	4.2723	5.5019	5.5019	2.5653	2.5653	2.0892	2.0892	4.4369	4.4369	2.3749	1.4264	0.9654		4.4983	3.8020
H17	2.5055	2.5055	3.0671	3.0671	2.4561	2.4561	2.4272	2.4272	3.8357	3.8357	2.1356	2.1356	2.1237	3.4956	5.3288	4.4983		1.0992
C18	2.1889	2.1889	2.1939	2.1939	2.1821	2.1821	2.1700	2.1700	2.8714	2.8714	1.5373	1.5373	1.5438	2.6068	4.5317	3.8020	1.0992

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	107.682	H1	C12	H6	107.760
H1	C12	C18	111.382	H2	C11	H3	107.682
H2	C11	H5	107.760	H2	C11	C18	111.382
H3	C11	H5	107.206	H3	C11	C18	111.764
H4	C12	H6	107.206	H4	C12	C18	111.764
H5	C11	C18	110.844	H6	C12	C18	110.844
H7	C13	H8	106.321	H7	C13	C14	107.556
H7	C13	C18	109.337	H8	C13	C14	107.556
H8	C13	C18	109.337	H9	C14	H10	107.243
H9	C14	C13	110.435	H9	C14	O16	110.841
H10	C14	C13	110.435	H10	C14	O16	110.841
C11	C18	C12	111.078	C11	C18	C13	112.763
C11	C18	H17	107.022	C12	C18	C13	112.763
C12	C18	H17	107.022	C13	C14	O16	107.080
C13	C18	H17	105.706	C14	C13	C18	116.273
C14	O16	H15	107.900

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.100
2	H	0.100
3	H	0.099
4	H	0.099
5	H	0.099
6	H	0.099
7	H	0.100
8	H	0.100
9	H	0.078
10	H	0.078
11	C	-0.310
12	C	-0.310
13	C	-0.175
14	C	0.057
15	H	0.303
16	O	-0.545
17	H	0.089
18	C	-0.062

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

	x	y	z	Total
	-0.254	-1.416	0.000	1.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.927	3.315	0.000
y	3.315	-42.850	0.000
z	0.000	0.000	-40.020

Traceless
	x	y	z
x	6.508	3.315	0.000
y	3.315	-5.377	0.000
z	0.000	0.000	-1.131

Polar
3z²-r²	-2.263
x²-y²	7.924
xy	3.315
xz	0.000
yz	0.000

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

	x	y	z
x	9.414	-0.635	0.000
y	-0.635	8.238	0.000
z	0.000	0.000	8.262

<r²> (average value of r²) Å²

<r²>	224.829
(<r²>)^1/2	14.994

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

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