CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.917183
Energy at 298.15K	-272.930455
HF Energy	-272.917183
Nuclear repulsion energy	263.533097

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3717	12.11
2	A	3071	3031	20.22
3	A	3059	3020	28.59
4	A	3051	3011	39.57
5	A	3034	2995	101.45
6	A	3032	2992	8.60
7	A	3026	2987	9.42
8	A	2971	2932	29.82
9	A	2969	2930	52.73
10	A	2964	2926	26.98
11	A	2950	2912	12.65
12	A	2882	2845	45.58
13	A	1493	1474	5.92
14	A	1479	1460	4.29
15	A	1473	1454	12.84
16	A	1466	1447	2.86
17	A	1462	1443	2.62
18	A	1460	1441	3.37
19	A	1396	1378	6.85
20	A	1377	1359	14.29
21	A	1377	1359	3.81
22	A	1368	1350	1.45
23	A	1337	1320	5.17
24	A	1312	1295	3.43
25	A	1305	1288	10.58
26	A	1244	1228	24.53
27	A	1166	1151	3.35
28	A	1152	1137	9.73
29	A	1118	1103	4.46
30	A	1064	1050	61.75
31	A	1035	1022	24.84
32	A	972	960	3.16
33	A	947	935	2.27
34	A	920	908	14.65
35	A	913	901	7.46
36	A	867	856	14.87
37	A	769	759	1.32
38	A	518	511	2.62
39	A	452	446	9.02
40	A	410	405	0.62
41	A	364	359	1.40
42	A	360	355	2.76
43	A	278	274	4.38
44	A	251	248	93.04
45	A	234	231	2.08
46	A	223	220	0.71
47	A	205	203	0.60
48	A	75	74	1.58

Unscaled Zero Point Vibrational Energy (zpe) 35309.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34850.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.14530	0.09905	0.06406

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.581	-1.150	0.072
H2	-2.558	-1.079	-0.417
H3	-1.123	-2.102	-0.205
H4	-1.750	-1.156	1.156
C5	1.645	1.067	-0.049
H6	1.304	2.014	0.377
H7	2.649	0.874	0.347
H8	1.722	1.176	-1.136
O9	1.254	-1.338	-0.135
H10	2.150	-1.408	0.214
C11	0.703	-0.083	0.308
H12	0.573	-0.114	1.405
C13	-0.692	0.037	-0.326
H14	-0.545	0.012	-1.415
C15	-1.372	1.361	0.047
H16	-1.438	1.474	1.137
H17	-0.842	2.231	-0.351
H18	-2.393	1.386	-0.348

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0953	1.0916	1.0975	3.9155	4.2927	4.6975	4.2160	2.8487	3.7425	2.5313	2.7370	1.5346	2.1525	2.5197	2.8349	3.4861	2.6957
H2	1.0953		1.7750	1.7703	4.7334	5.0116	5.6142	4.8909	3.8318	4.7620	3.4859	3.7495	2.1759	2.4980	2.7523	3.1911	3.7287	2.4715
H3	1.0916	1.7750		1.7719	4.2102	4.8139	4.8369	4.4392	2.4985	3.3724	2.7701	3.0697	2.1848	2.5034	3.4809	3.8316	4.3441	3.7145
H4	1.0975	1.7703	1.7719		4.2327	4.4703	4.9121	4.7692	3.2751	4.0204	2.8080	2.5583	2.1762	3.0704	2.7760	2.6477	3.8162	3.0226
C5	3.9155	4.7334	4.2102	4.2327		1.0938	1.0968	1.0953	2.4371	2.5390	1.5286	2.1581	2.5690	2.7881	3.0330	3.3284	2.7626	4.0613
H6	4.2927	5.0116	4.8139	4.4703	1.0938		1.7636	1.7798	3.3912	3.5290	2.1828	2.4740	2.8967	3.2621	2.7745	2.8966	2.2766	3.8193
H7	4.6975	5.6142	4.8369	4.9121	1.0968	1.7636		1.7754	2.6592	2.3399	2.1697	2.5311	3.5102	3.7487	4.0619	4.2061	3.8102	5.1155
H8	4.2160	4.8909	4.4392	4.7692	1.0953	1.7798	1.7754		2.7455	2.9464	2.1701	3.0729	2.7898	2.5634	3.3178	3.9041	2.8816	4.1948
O9	2.8487	3.8318	2.4985	3.2751	2.4371	3.3912	2.6592	2.7455		0.9640	1.4406	2.0821	2.3904	2.5876	3.7702	4.0952	4.1442	4.5569
H10	3.7425	4.7620	3.3724	4.0204	2.5390	3.5290	2.3399	2.9464	0.9640		1.9648	2.3626	3.2338	3.4542	4.4835	4.6938	4.7447	5.3629
C11	2.5313	3.4859	2.7701	2.8080	1.5286	2.1828	2.1697	2.1701	1.4406	1.9648		1.1053	1.5368	2.1295	2.5411	2.7735	2.8589	3.4885
H12	2.7370	3.7495	3.0697	2.5583	2.1581	2.4740	2.5311	3.0729	2.0821	2.3626	1.1053		2.1496	3.0367	2.7936	2.5764	3.2534	3.7577
C13	1.5346	2.1759	2.1848	2.1762	2.5690	2.8967	3.5102	2.7898	2.3904	3.2338	1.5368	2.1496		1.0998	1.5347	2.1817	2.1994	2.1710
H14	2.1525	2.4980	2.5034	3.0704	2.7881	3.2621	3.7487	2.5634	2.5876	3.4542	2.1295	3.0367	1.0998		2.1550	3.0737	2.4789	2.5384
C15	2.5197	2.7523	3.4809	2.7760	3.0330	2.7745	4.0619	3.3178	3.7702	4.4835	2.5411	2.7936	1.5347	2.1550		1.0973	1.0936	1.0947
H16	2.8349	3.1911	3.8316	2.6477	3.3284	2.8966	4.2061	3.9041	4.0952	4.6938	2.7735	2.5764	2.1817	3.0737	1.0973		1.7726	1.7671
H17	3.4861	3.7287	4.3441	3.8162	2.7626	2.2766	3.8102	2.8816	4.1442	4.7447	2.8589	3.2534	2.1994	2.4789	1.0936	1.7726		1.7658
H18	2.6957	2.4715	3.7145	3.0226	4.0613	3.8193	5.1155	4.1948	4.5569	5.3629	3.4885	3.7577	2.1710	2.5384	1.0947	1.7671	1.7658

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	111.413	C1	C13	H14	108.366
C1	C13	C15	110.206	H2	C1	H3	108.478
H2	C1	H4	107.561	H2	C1	C13	110.631
H3	C1	H4	108.083	H3	C1	C13	111.563
H4	C1	C13	110.394	C5	C11	O9	109.969
C5	C11	H12	108.713	C5	C11	C13	114.016
H6	C5	H7	107.225	H6	C5	H8	108.857
H6	C5	C11	111.849	H7	C5	H8	108.079
H7	C5	C11	110.445	H8	C5	C11	110.260
O9	C11	H12	108.911	O9	C11	C13	107.461
H10	O9	C11	108.392	C11	C13	H14	106.387
C11	C13	C15	111.869	H12	C11	C13	107.647
C13	C15	H16	110.822	C13	C15	H17	112.612
C13	C15	H18	110.313	H14	C13	C15	108.423
H16	C15	H17	107.994	H16	C15	H18	107.407
H17	C15	H18	107.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	H	0.119
3	H	0.130
4	H	0.122
5	C	-0.397
6	H	0.133
7	H	0.105
8	H	0.129
9	O	-0.639
10	H	0.213
11	C	0.410
12	H	0.103
13	C	-0.124
14	H	0.108
15	C	-0.366
16	H	0.124
17	H	0.124
18	H	0.112

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

	x	y	z	Total
	0.706	1.077	0.709	1.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.092	-0.524	1.901
y	-0.524	-42.725	-1.091
z	1.901	-1.091	-40.421

Traceless
	x	y	z
x	4.481	-0.524	1.901
y	-0.524	-3.969	-1.091
z	1.901	-1.091	-0.512

Polar
3z²-r²	-1.024
x²-y²	5.633
xy	-0.524
xz	1.901
yz	-1.091

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

	x	y	z
x	11.591	0.159	-0.048
y	0.159	10.984	-0.004
z	-0.048	-0.004	9.355

<r²> (average value of r²) Å²

<r²>	196.782
(<r²>)^1/2	14.028

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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