CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.933721
Energy at 298.15K	-272.947153
Nuclear repulsion energy	256.479253

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3681	10.06
2	A'	3104	2988	64.35
3	A'	3103	2987	87.96
4	A'	3040	2926	22.64
5	A'	3034	2921	43.63
6	A'	3016	2904	11.81
7	A'	2985	2874	51.49
8	A'	1539	1481	0.86
9	A'	1525	1468	9.32
10	A'	1523	1466	15.19
11	A'	1499	1443	2.95
12	A'	1476	1421	2.42
13	A'	1428	1375	5.47
14	A'	1382	1331	0.97
15	A'	1351	1300	35.80
16	A'	1259	1212	32.57
17	A'	1211	1166	4.91
18	A'	1133	1090	1.07
19	A'	1080	1039	100.18
20	A'	1008	971	4.32
21	A'	965	929	11.44
22	A'	807	777	5.73
23	A'	556	535	1.39
24	A'	403	388	7.19
25	A'	326	314	5.78
26	A'	257	248	0.02
27	A'	207	200	2.23
28	A"	3102	2986	28.73
29	A"	3097	2981	0.31
30	A"	3078	2963	50.65
31	A"	3030	2917	56.82
32	A"	3014	2901	28.24
33	A"	1511	1455	1.83
34	A"	1499	1443	0.67
35	A"	1409	1357	12.00
36	A"	1375	1324	0.55
37	A"	1332	1282	0.12
38	A"	1261	1214	0.00
39	A"	1183	1139	5.64
40	A"	1013	975	0.51
41	A"	969	933	0.00
42	A"	930	895	0.93
43	A"	798	768	0.03
44	A"	371	357	0.61
45	A"	314	303	133.11
46	A"	242	233	0.68
47	A"	104	100	0.03
48	A"	72	69	9.96

Unscaled Zero Point Vibrational Energy (zpe) 36370.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 35014.0 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 B3PW91/6-311G*

A	B	C
0.20150	0.06215	0.05567

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.234	-0.350	2.169
H2	1.234	-0.350	-2.169
H3	0.494	-1.700	-1.302
H4	0.494	-1.700	1.302
H5	2.244	-1.508	-1.299
H6	2.244	-1.508	1.299
H7	0.046	1.500	0.876
H8	0.046	1.500	-0.876
H9	-1.478	-0.465	-0.888
H10	-1.478	-0.465	0.888
C11	1.299	-0.958	-1.261
C12	1.299	-0.958	1.261
C13	0.000	0.842	0.000
C14	-1.361	0.174	0.000
H15	-3.207	0.802	0.000
O16	-2.335	1.208	0.000
H17	2.098	0.560	0.000
C18	1.216	-0.096	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		4.3371	3.7965	1.7668	3.7930	1.7663	2.5501	3.7555	4.0874	3.0010	3.4838	1.0947	2.7650	3.4222	5.0741	4.4572	2.5054	2.1834
H2	4.3371		1.7668	3.7965	1.7663	3.7930	3.7555	2.5501	3.0010	4.0874	1.0947	3.4838	2.7650	3.4222	5.0741	4.4572	2.5054	2.1834
H3	3.7965	1.7668		2.6035	1.7604	3.1405	3.8970	3.2595	2.3637	3.1953	1.0948	2.7866	2.8988	2.9412	4.6536	4.2615	3.0616	2.1885
H4	1.7668	3.7965	2.6035		3.1405	1.7604	3.2595	3.8970	3.1953	2.3637	2.7866	1.0948	2.8988	2.9412	4.6536	4.2615	3.0616	2.1885
H5	3.7930	1.7663	1.7604	3.1405		2.5978	4.3145	3.7499	3.8874	4.4413	1.0946	2.7839	3.4998	4.1855	6.0613	5.4807	2.4466	2.1768
H6	1.7663	3.7930	3.1405	1.7604	2.5978		3.7499	4.3145	4.4413	3.8874	2.7839	1.0946	3.4998	4.1855	6.0613	5.4807	2.4466	2.1768
H7	2.5501	3.7555	3.8970	3.2595	4.3145	3.7499		1.7524	3.0488	2.4866	3.4902	2.7860	1.0966	2.1230	3.4399	2.5539	2.4212	2.1645
H8	3.7555	2.5501	3.2595	3.8970	3.7499	4.3145	1.7524		2.4866	3.0488	2.7860	3.4902	1.0966	2.1230	3.4399	2.5539	2.4212	2.1645
H9	4.0874	3.0010	2.3637	3.1953	3.8874	4.4413	3.0488	2.4866		1.7756	2.8446	3.5454	2.1637	1.1000	2.3202	2.0791	3.8241	2.8606
H10	3.0010	4.0874	3.1953	2.3637	4.4413	3.8874	2.4866	3.0488	1.7756		3.5454	2.8446	2.1637	1.1000	2.3202	2.0791	3.8241	2.8606
C11	3.4838	1.0947	1.0948	2.7866	1.0946	2.7839	3.4902	2.7860	2.8446	3.5454		2.5221	2.5532	3.1541	4.9988	4.4147	2.1294	1.5300
C12	1.0947	3.4838	2.7866	1.0948	2.7839	1.0946	2.7860	3.4902	3.5454	2.8446	2.5221		2.5532	3.1541	4.9988	4.4147	2.1294	1.5300
C13	2.7650	2.7650	2.8988	2.8988	3.4998	3.4998	1.0966	1.0966	2.1637	2.1637	2.5532	2.5532		1.5167	3.2069	2.3638	2.1166	1.5360
C14	3.4222	3.4222	2.9412	2.9412	4.1855	4.1855	2.1230	2.1230	1.1000	1.1000	3.1541	3.1541	1.5167		1.9493	1.4206	3.4806	2.5918
H15	5.0741	5.0741	4.6536	4.6536	6.0613	6.0613	3.4399	3.4399	2.3202	2.3202	4.9988	4.9988	3.2069	1.9493		0.9612	5.3099	4.5133
O16	4.4572	4.4572	4.2615	4.2615	5.4807	5.4807	2.5539	2.5539	2.0791	2.0791	4.4147	4.4147	2.3638	1.4206	0.9612		4.4801	3.7834
H17	2.5054	2.5054	3.0616	3.0616	2.4466	2.4466	2.4212	2.4212	3.8241	3.8241	2.1294	2.1294	2.1166	3.4806	5.3099	4.4801		1.0986
C18	2.1834	2.1834	2.1885	2.1885	2.1768	2.1768	2.1645	2.1645	2.8606	2.8606	1.5300	1.5300	1.5360	2.5918	4.5133	3.7834	1.0986

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	107.597	H1	C12	H6	107.572
H1	C12	C18	111.509	H2	C11	H3	107.597
H2	C11	H5	107.572	H2	C11	C18	111.509
H3	C11	H5	107.041	H3	C11	C18	111.905
H4	C12	H6	107.041	H4	C12	C18	111.905
H5	C11	C18	110.985	H6	C12	C18	110.985
H7	C13	H8	106.073	H7	C13	C14	107.565
H7	C13	C18	109.473	H8	C13	C14	107.565
H8	C13	C18	109.473	H9	C14	H10	107.633
H9	C14	C13	110.548	H9	C14	O16	110.506
H10	C14	C13	110.548	H10	C14	O16	110.506
C11	C18	C12	111.015	C11	C18	C13	112.761
C11	C18	H17	107.061	C12	C18	C13	112.761
C12	C18	H17	107.061	C13	C14	O16	107.126
C13	C18	H17	105.702	C14	C13	C18	116.206
C14	O16	H15	108.310

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.223
2	H	0.223
3	H	0.213
4	H	0.213
5	H	0.222
6	H	0.222
7	H	0.227
8	H	0.227
9	H	0.195
10	H	0.195
11	C	-0.645
12	C	-0.645
13	C	-0.455
14	C	-0.184
15	H	0.389
16	O	-0.578
17	H	0.218
18	C	-0.259

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

	x	y	z	Total
	-0.340	-1.497	0.000	1.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.780	3.588	0.000
y	3.588	-43.585	0.000
z	0.000	0.000	-40.425

Traceless
	x	y	z
x	7.226	3.588	0.000
y	3.588	-5.983	0.000
z	0.000	0.000	-1.243

Polar
3z²-r²	-2.486
x²-y²	8.806
xy	3.588
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>	223.279
(<r²>)^1/2	14.943

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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