CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-271.484483
Energy at 298.15K	-271.497944
Nuclear repulsion energy	254.643624

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3346	1.53
2	A'	3113	3004	72.88
3	A'	3109	3000	46.75
4	A'	3060	2953	20.57
5	A'	3047	2940	21.01
6	A'	3036	2929	8.38
7	A'	2999	2894	37.72
8	A'	1594	1538	1.41
9	A'	1576	1521	12.91
10	A'	1574	1518	10.40
11	A'	1552	1498	3.88
12	A'	1472	1420	0.75
13	A'	1467	1415	7.85
14	A'	1417	1367	0.28
15	A'	1354	1306	23.70
16	A'	1262	1217	26.20
17	A'	1226	1183	4.63
18	A'	1156	1116	8.83
19	A'	1017	981	40.01
20	A'	994	959	17.79
21	A'	949	916	23.06
22	A'	788	761	6.34
23	A'	557	537	0.93
24	A'	401	386	5.66
25	A'	322	310	8.38
26	A'	254	245	0.13
27	A'	217	209	3.04
28	A"	3108	2999	28.51
29	A"	3104	2995	3.86
30	A"	3098	2989	25.20
31	A"	3043	2936	41.82
32	A"	3023	2917	39.09
33	A"	1563	1508	1.65
34	A"	1554	1499	0.50
35	A"	1451	1401	9.77
36	A"	1401	1352	2.82
37	A"	1357	1310	0.45
38	A"	1259	1215	0.88
39	A"	1182	1141	5.00
40	A"	1024	988	0.01
41	A"	989	954	0.49
42	A"	957	924	1.33
43	A"	830	801	0.16
44	A"	372	359	0.20
45	A"	300	289	127.06
46	A"	244	236	1.79
47	A"	110	106	0.37
48	A"	72	69	10.03

Unscaled Zero Point Vibrational Energy (zpe) 36508.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35227.3 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/3-21G

A	B	C
0.19807	0.06158	0.05525

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.252	-0.344	2.175
H2	1.252	-0.344	-2.175
H3	0.468	-1.675	-1.297
H4	0.468	-1.675	1.297
H5	2.235	-1.534	-1.293
H6	2.235	-1.534	1.293
H7	0.029	1.502	0.883
H8	0.029	1.502	-0.883
H9	-1.454	-0.495	-0.890
H10	-1.454	-0.495	0.890
C11	1.300	-0.962	-1.271
C12	1.300	-0.962	1.271
C13	0.000	0.852	0.000
C14	-1.359	0.144	0.000
H15	-3.251	0.807	0.000
O16	-2.347	1.224	0.000
H17	2.120	0.566	0.000
C18	1.234	-0.084	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		4.3505	3.8003	1.7775	3.7956	1.7775	2.5640	3.7757	4.0919	2.9996	3.5016	1.0963	2.7803	3.4332	5.1316	4.4885	2.5128	2.1909
H2	4.3505		1.7775	3.8003	1.7775	3.7956	3.7757	2.5640	2.9996	4.0919	1.0963	3.5016	2.7803	3.4332	5.1316	4.4885	2.5128	2.1909
H3	3.8003	1.7775		2.5935	1.7723	3.1378	3.8780	3.2342	2.2918	3.1416	1.0960	2.7917	2.8788	2.8857	4.6555	4.2443	3.0720	2.1915
H4	1.7775	3.8003	2.5935		3.1378	1.7723	3.2342	3.8780	3.1416	2.2918	2.7917	1.0960	2.8788	2.8857	4.6555	4.2443	3.0720	2.1915
H5	3.7956	1.7775	1.7723	3.1378		2.5853	4.3373	3.7746	3.8530	4.4101	1.0962	2.7881	3.5150	4.1709	6.1024	5.5017	2.4686	2.1852
H6	1.7775	3.7956	3.1378	1.7723	2.5853		3.7746	4.3373	4.4101	3.8530	2.7881	1.0962	3.5150	4.1709	6.1024	5.5017	2.4686	2.1852
H7	2.5640	3.7757	3.8780	3.2342	4.3373	3.7746		1.7657	3.0547	2.4875	3.5106	2.7993	1.0968	2.1332	3.4668	2.5501	2.4552	2.1783
H8	3.7757	2.5640	3.2342	3.8780	3.7746	4.3373	1.7657		2.4875	3.0547	2.7993	3.5106	1.0968	2.1332	3.4668	2.5501	2.4552	2.1783
H9	4.0919	2.9996	2.2918	3.1416	3.8530	4.4101	3.0547	2.4875		1.7805	2.8187	3.5314	2.1727	1.0998	2.3909	2.1322	3.8334	2.8614
H10	2.9996	4.0919	3.1416	2.2918	4.4101	3.8530	2.4875	3.0547	1.7805		3.5314	2.8187	2.1727	1.0998	2.3909	2.1322	3.8334	2.8614
C11	3.5016	1.0963	1.0960	2.7917	1.0962	2.7881	3.5106	2.7993	2.8187	3.5314		2.5420	2.5679	3.1471	5.0448	4.4377	2.1505	1.5465
C12	1.0963	3.5016	2.7917	1.0960	2.7881	1.0962	2.7993	3.5106	3.5314	2.8187	2.5420		2.5679	3.1471	5.0448	4.4377	2.1505	1.5465
C13	2.7803	2.7803	2.8788	2.8788	3.5150	3.5150	1.0968	1.0968	2.1727	2.1727	2.5679	2.5679		1.5322	3.2510	2.3765	2.1395	1.5485
C14	3.4332	3.4332	2.8857	2.8857	4.1709	4.1709	2.1332	2.1332	1.0998	1.0998	3.1471	3.1471	1.5322		2.0050	1.4645	3.5046	2.6027
H15	5.1316	5.1316	4.6555	4.6555	6.1024	6.1024	3.4668	3.4668	2.3909	2.3909	5.0448	5.0448	3.2510	2.0050		0.9952	5.3764	4.5723
O16	4.4885	4.4885	4.2443	4.2443	5.5017	5.5017	2.5501	2.5501	2.1322	2.1322	4.4377	4.4377	2.3765	1.4645	0.9952		4.5156	3.8125
H17	2.5128	2.5128	3.0720	3.0720	2.4686	2.4686	2.4552	2.4552	3.8334	3.8334	2.1505	2.1505	2.1395	3.5046	5.3764	4.5156		1.0990
C18	2.1909	2.1909	2.1915	2.1915	2.1852	2.1852	2.1783	2.1783	2.8614	2.8614	1.5465	1.5465	1.5485	2.6027	4.5723	3.8125	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	108.353	H1	C12	H6	108.334
H1	C12	C18	110.847	H2	C11	H3	108.353
H2	C11	H5	108.334	H2	C11	C18	110.847
H3	C11	H5	107.891	H3	C11	C18	110.911
H4	C12	H6	107.891	H4	C12	C18	110.911
H5	C11	C18	110.405	H6	C12	C18	110.405
H7	C13	H8	107.207	H7	C13	C14	107.308
H7	C13	C18	109.689	H8	C13	C14	107.308
H8	C13	C18	109.689	H9	C14	H10	108.087
H9	C14	C13	110.196	H9	C14	O16	111.720
H10	C14	C13	110.196	H10	C14	O16	111.720
C11	C18	C12	110.549	C11	C18	C13	112.141
C11	C18	H17	107.561	C12	C18	C13	112.141
C12	C18	H17	107.561	C13	C14	O16	104.917
C13	C18	H17	106.593	C14	C13	C18	115.311
C14	O16	H15	107.669

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	H	0.186	0.112
2	H	0.186	0.112
3	H	0.181	0.109
4	H	0.181	0.109
5	H	0.185	0.112
6	H	0.185	0.112
7	H	0.199	0.088
8	H	0.199	0.088
9	H	0.170	-0.012
10	H	0.170	-0.012
11	C	-0.533	-0.438
12	C	-0.533	-0.438
13	C	-0.354	-0.277
14	C	-0.143	0.294
15	H	0.331	0.378
16	O	-0.552	-0.613
17	H	0.195	0.001
18	C	-0.254	0.274

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

	x	y	z	Total
	-0.315	-1.565	0.000	1.596
CHELPG
AIM
ESP	-0.307	-1.573	0.000	1.602

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.763	3.467	0.000
y	3.467	-43.093	0.000
z	0.000	0.000	-39.975

Traceless
	x	y	z
x	6.771	3.467	0.000
y	3.467	-5.724	0.000
z	0.000	0.000	-1.047

Polar
3z²-r²	-2.094
x²-y²	8.330
xy	3.467
xz	0.000
yz	0.000

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

	x	y	z
x	8.953	-0.626	0.000
y	-0.626	7.624	0.000
z	0.000	0.000	7.566

<r²> (average value of r²) Å²

<r²>	224.779
(<r²>)^1/2	14.993

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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