CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-273.013747
Energy at 298.15K	-273.027145
Nuclear repulsion energy	263.228416

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3692	19.15
2	A	3139	3027	16.62
3	A	3125	3013	26.24
4	A	3114	3002	37.40
5	A	3098	2988	95.53
6	A	3096	2985	8.58
7	A	3090	2979	12.40
8	A	3035	2926	22.70
9	A	3032	2924	57.92
10	A	3028	2920	24.56
11	A	3018	2910	14.08
12	A	2962	2856	42.85
13	A	1526	1471	8.42
14	A	1513	1459	5.38
15	A	1505	1451	13.31
16	A	1500	1446	3.69
17	A	1495	1442	3.14
18	A	1493	1440	4.39
19	A	1429	1378	8.30
20	A	1416	1365	16.13
21	A	1413	1362	2.15
22	A	1406	1355	2.75
23	A	1372	1323	8.66
24	A	1344	1296	2.73
25	A	1332	1284	10.33
26	A	1264	1219	27.45
27	A	1192	1150	3.60
28	A	1177	1135	14.45
29	A	1145	1104	7.19
30	A	1091	1052	84.26
31	A	1065	1027	10.55
32	A	993	957	3.55
33	A	967	933	2.24
34	A	946	912	18.38
35	A	935	902	2.22
36	A	889	857	11.05
37	A	785	757	1.74
38	A	526	508	3.11
39	A	460	443	9.80
40	A	415	400	1.07
41	A	370	357	2.55
42	A	365	352	3.14
43	A	285	274	3.87
44	A	269	260	117.56
45	A	240	232	2.11
46	A	225	217	0.19
47	A	209	202	0.49
48	A	80	77	1.92

Unscaled Zero Point Vibrational Energy (zpe) 36099.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34807.4 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/6-31+G**

A	B	C
0.14512	0.09864	0.06385

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.576	-1.155	0.064
H2	-2.551	-1.091	-0.433
H3	-1.106	-2.101	-0.215
H4	-1.756	-1.172	1.147
C5	1.659	1.062	-0.057
H6	1.321	2.021	0.348
H7	2.659	0.872	0.353
H8	1.750	1.152	-1.145
O9	1.246	-1.335	-0.130
H10	2.134	-1.437	0.235
C11	0.705	-0.077	0.310
H12	0.583	-0.103	1.407
C13	-0.693	0.042	-0.322
H14	-0.546	0.023	-1.412
C15	-1.384	1.363	0.054
H16	-1.473	1.467	1.143
H17	-0.851	2.240	-0.326
H18	-2.398	1.391	-0.360

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0958	1.0921	1.0980	3.9242	4.3085	4.7040	4.2253	2.8344	3.7249	2.5355	2.7517	1.5371	2.1513	2.5260	2.8377	3.4938	2.7084
H2	1.0958		1.7759	1.7703	4.7431	5.0282	5.6219	4.9027	3.8164	4.7447	3.4901	3.7655	2.1785	2.4935	2.7604	3.1920	3.7408	2.4869
H3	1.0921	1.7759		1.7723	4.2043	4.8163	4.8305	4.4279	2.4751	3.3382	2.7664	3.0781	2.1849	2.5010	3.4855	3.8353	4.3497	3.7251
H4	1.0980	1.7703	1.7723		4.2552	4.5060	4.9297	4.7910	3.2666	4.0047	2.8213	2.5849	2.1824	3.0726	2.7860	2.6545	3.8253	3.0413
C5	3.9242	4.7431	4.2043	4.2552		1.0941	1.0971	1.0957	2.4338	2.5606	1.5305	2.1587	2.5775	2.7887	3.0598	3.3781	2.7857	4.0810
H6	4.3085	5.0282	4.8163	4.5060	1.0941		1.7631	1.7802	3.3906	3.5537	2.1867	2.4855	2.9020	3.2519	2.7995	2.9570	2.2852	3.8377
H7	4.7040	5.6219	4.8305	4.9297	1.0971	1.7631		1.7741	2.6646	2.3706	2.1721	2.5241	3.5183	3.7554	4.0834	4.2482	3.8277	5.1325
H8	4.2253	4.9027	4.4279	4.7910	1.0957	1.7802	1.7741		2.7335	2.9589	2.1727	3.0745	2.8073	2.5727	3.3626	3.9654	2.9362	4.2283
O9	2.8344	3.8164	2.4751	3.2666	2.4338	3.3906	2.6646	2.7335		0.9657	1.4381	2.0782	2.3861	2.5878	3.7724	4.1066	4.1494	4.5559
H10	3.7249	4.7447	3.3382	4.0047	2.5606	3.5537	2.3706	2.9589	0.9657		1.9738	2.3576	3.2390	3.4675	4.5001	4.7189	4.7693	5.3744
C11	2.5355	3.4901	2.7664	2.8213	1.5305	2.1867	2.1721	2.1727	1.4381	1.9738		1.1041	1.5393	2.1306	2.5507	2.7970	2.8630	3.4973
H12	2.7517	3.7655	3.0781	2.5849	2.1587	2.4855	2.5241	3.0745	2.0782	2.3576	1.1041		2.1537	3.0389	2.8019	2.6003	3.2484	3.7732
C13	1.5371	2.1785	2.1849	2.1824	2.5775	2.9020	3.5183	2.8073	2.3861	3.2390	1.5393	2.1537		1.1000	1.5375	2.1874	2.2035	2.1735
H14	2.1513	2.4935	2.5010	3.0726	2.7887	3.2519	3.7554	2.5727	2.5878	3.4675	2.1306	3.0389	1.1000		2.1558	3.0778	2.4874	2.5309
C15	2.5260	2.7604	3.4855	2.7860	3.0598	2.7995	4.0834	3.3626	3.7724	4.5001	2.5507	2.8019	1.5375	2.1558		1.0978	1.0942	1.0952
H16	2.8377	3.1920	3.8353	2.6545	3.3781	2.9570	4.2482	3.9654	4.1066	4.7189	2.7970	2.6003	2.1874	3.0778	1.0978		1.7729	1.7666
H17	3.4938	3.7408	4.3497	3.8253	2.7857	2.2852	3.8277	2.9362	4.1494	4.7693	2.8630	3.2484	2.2035	2.4874	1.0942	1.7729		1.7648
H18	2.7084	2.4869	3.7251	3.0413	4.0810	3.8377	5.1325	4.2283	4.5559	5.3744	3.4973	3.7732	2.1735	2.5309	1.0952	1.7666	1.7648

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	111.009	C1	C13	H14	108.185
C1	C13	C15	110.482	H2	C1	H3	108.522
H2	C1	H4	107.604	H2	C1	C13	110.546
H3	C1	H4	108.044	H3	C1	C13	111.281
H4	C1	C13	110.721	C5	C11	O9	110.103
C5	C11	H12	108.968	C5	C11	C13	114.204
H6	C5	H7	107.155	H6	C5	H8	108.775
H6	C5	C11	111.776	H7	C5	H8	108.011
H7	C5	C11	110.427	H8	C5	C11	110.561
O9	C11	H12	108.956	O9	C11	C13	106.480
H10	O9	C11	108.802	C11	C13	H14	106.475
C11	C13	C15	111.995	H12	C11	C13	107.992
C13	C15	H16	111.108	C13	C15	H17	112.628
C13	C15	H18	110.170	H14	C13	C15	108.510
H16	C15	H17	107.957	H16	C15	H18	107.332
H17	C15	H18	107.429

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	C	-0.631	-0.387
2	H	0.136	0.079
3	H	0.174	0.109
4	H	0.137	0.075
5	C	-0.603	-0.434
6	H	0.149	0.105
7	H	0.132	0.102
8	H	0.162	0.107
9	O	-0.534	-0.740
10	H	0.338	0.432
11	C	0.159	0.355
12	H	0.113	-0.018
13	C	0.299	0.396
14	H	0.134	-0.020
15	C	-0.596	-0.466
16	H	0.145	0.097
17	H	0.141	0.095
18	H	0.145	0.112

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

	x	y	z	Total
	0.795	1.157	0.830	1.631
CHELPG
AIM
ESP	0.789	1.157	0.836	1.631

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.018	-0.624	2.112
y	-0.624	-43.006	-1.286
z	2.112	-1.286	-40.682

Traceless
	x	y	z
x	4.826	-0.624	2.112
y	-0.624	-4.155	-1.286
z	2.112	-1.286	-0.670

Polar
3z²-r²	-1.341
x²-y²	5.987
xy	-0.624
xz	2.112
yz	-1.286

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

	x	y	z
x	10.641	0.104	-0.006
y	0.104	10.010	0.021
z	-0.006	0.021	8.673

<r²> (average value of r²) Å²

<r²>	197.491
(<r²>)^1/2	14.053

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

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

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 (2-Butanol, 3-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)