CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.003883
Energy at 298.15K	-273.017319
HF Energy	-273.003883
Nuclear repulsion energy	259.080882

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3919	3749	37.70
2	A	3145	3009	17.67
3	A	3130	2994	43.88
4	A	3122	2986	39.59
5	A	3108	2973	40.87
6	A	3078	2945	17.77
7	A	3058	2925	93.10
8	A	3052	2919	4.76
9	A	3044	2912	38.18
10	A	3039	2907	13.96
11	A	3033	2901	9.03
12	A	2989	2859	47.15
13	A	1532	1465	3.31
14	A	1523	1457	7.45
15	A	1508	1443	13.11
16	A	1507	1441	3.91
17	A	1504	1439	3.87
18	A	1495	1430	2.58
19	A	1467	1403	2.47
20	A	1428	1366	3.27
21	A	1418	1357	8.43
22	A	1407	1346	0.34
23	A	1370	1311	3.59
24	A	1346	1288	0.58
25	A	1310	1253	7.71
26	A	1290	1234	7.20
27	A	1260	1205	24.27
28	A	1195	1143	1.35
29	A	1185	1134	4.57
30	A	1139	1089	1.11
31	A	1091	1044	96.58
32	A	1055	1009	2.50
33	A	1037	992	18.01
34	A	983	941	5.01
35	A	944	903	1.06
36	A	925	885	1.09
37	A	837	801	3.10
38	A	779	745	5.24
39	A	502	481	6.42
40	A	452	432	1.47
41	A	399	382	1.49
42	A	290	277	2.69
43	A	261	250	10.53
44	A	245	234	1.65
45	A	226	216	91.96
46	A	205	196	0.60
47	A	121	116	2.35
48	A	92	88	7.83

Unscaled Zero Point Vibrational Energy (zpe) 36521.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34936.3 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.16447	0.07665	0.05689

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	1.700	-0.009
H2	-1.782	1.670	-0.366
H3	-0.773	1.916	1.063
H4	-0.240	2.524	-0.505
O5	-2.096	-0.868	-0.232
H6	-2.572	-1.594	0.170
C7	-0.803	-0.785	0.354
H8	-0.885	-0.625	1.438
H9	-0.271	-1.726	0.192
C10	-0.040	0.377	-0.271
H11	-0.019	0.200	-1.351
C12	2.279	-0.751	-0.164
H13	3.314	-0.590	0.140
H14	1.947	-1.680	0.300
H15	2.269	-0.898	-1.245
C16	1.405	0.435	0.232
H17	1.859	1.349	-0.158
H18	1.400	0.544	1.321

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0877	1.0932	1.0907	2.9058	3.7665	2.5116	2.7414	3.4659	1.5266	2.1429	3.9036	4.6706	4.3382	4.1734	2.5148	2.6409	2.7832
H2	1.0877		1.7657	1.7680	2.5603	3.4005	2.7382	3.0529	3.7580	2.1709	2.4975	4.7320	5.5964	5.0563	4.8754	3.4697	3.6602	3.7726
H3	1.0932	1.7657		1.7641	3.3431	4.0437	2.7921	2.5709	3.7782	2.1643	3.0558	4.2350	4.8816	4.5730	4.7429	2.7623	2.9559	2.5826
H4	1.0907	1.7680	1.7641		3.8758	4.7802	3.4642	3.7556	4.3066	2.1690	2.4822	4.1459	4.7681	4.8065	4.3065	2.7593	2.4298	3.1532
O5	2.9058	2.5603	3.3431	3.8758		0.9570	1.4216	2.0768	2.0605	2.4033	2.5900	4.3771	5.4292	4.1580	4.4807	3.7644	4.5341	4.0774
H6	3.7665	3.4005	4.0437	4.7802	0.9570		1.9534	2.3216	2.3044	3.2382	3.4717	4.9347	5.9703	4.5214	5.0909	4.4651	5.3289	4.6549
C7	2.5116	2.7382	2.7921	3.4642	1.4216	1.9534		1.0982	1.0937	1.5235	2.1197	3.1259	4.1270	2.8931	3.4653	2.5259	3.4497	2.7485
H8	2.7414	3.0529	2.5709	3.7556	2.0768	2.3216	1.0982		1.7725	2.1528	3.0344	3.5484	4.3945	3.2292	4.1493	2.7969	3.7376	2.5690
H9	3.4659	3.7580	3.7782	4.3066	2.0605	2.3044	1.0937	1.7725		2.1652	2.4809	2.7531	3.7607	2.2213	3.0333	2.7352	3.7568	3.0366
C10	1.5266	2.1709	2.1643	2.1690	2.4033	3.2382	1.5235	2.1528	2.1652		1.0948	2.5814	3.5142	2.9164	2.8116	1.5316	2.1364	2.1530
H11	2.1429	2.4975	3.0558	2.4822	2.5900	3.4717	2.1197	3.0344	2.4809	1.0948		2.7561	3.7350	3.1823	2.5395	2.1419	2.5033	3.0447
C12	3.9036	4.7320	4.2350	4.1459	4.3771	4.9347	3.1259	3.5484	2.7531	2.5814	2.7561		1.0900	1.0897	1.0914	1.5254	2.1422	2.1579
H13	4.6706	5.5964	4.8816	4.7681	5.4292	5.9703	4.1270	4.3945	3.7607	3.5142	3.7350	1.0900		1.7554	1.7620	2.1676	2.4421	2.5187
H14	4.3382	5.0563	4.5730	4.8065	4.1580	4.5214	2.8931	3.2292	2.2213	2.9164	3.1823	1.0897	1.7554		1.7616	2.1842	3.0648	2.5078
H15	4.1734	4.8754	4.7429	4.3065	4.4807	5.0909	3.4653	4.1493	3.0333	2.8116	2.5395	1.0914	1.7620	1.7616		2.1684	2.5294	3.0692
C16	2.5148	3.4697	2.7623	2.7593	3.7644	4.4651	2.5259	2.7969	2.7352	1.5316	2.1419	1.5254	2.1676	2.1842	2.1684		1.0923	1.0949
H17	2.6409	3.6602	2.9559	2.4298	4.5341	5.3289	3.4497	3.7376	3.7568	2.1364	2.5033	2.1422	2.4421	3.0648	2.5294	1.0923		1.7454
H18	2.7832	3.7726	2.5826	3.1532	4.0774	4.6549	2.7485	2.5690	3.0366	2.1530	3.0447	2.1579	2.5187	2.5078	3.0692	1.0949	1.7454

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.863	C1	C10	H11	108.540
C1	C10	C16	110.638	H2	C1	H3	108.119
H2	C1	H4	108.514	H2	C1	C10	111.173
H3	C1	H4	107.764	H3	C1	C10	110.317
H4	C1	C10	110.841	O5	C7	H8	110.352
O5	C7	H9	109.317	O5	C7	C10	109.330
H6	O5	C7	108.849	C7	C10	H11	106.973
C7	C10	C16	111.544	H8	C7	H9	107.927
H8	C7	C10	109.330	H9	C7	C10	110.573
C10	C16	C12	115.222	C10	C16	H17	107.842
C10	C16	H18	108.981	H11	C10	C16	108.128
C12	C16	H17	108.707	C12	C16	H18	109.790
H13	C12	H14	107.285	H13	C12	H15	107.751
H13	C12	C16	110.850	H14	C12	H15	107.735
H14	C12	C16	112.198	H15	C12	C16	110.826
H17	C16	H18	105.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.279
2	H	0.273
3	H	0.244
4	H	0.255
5	O	-0.548
6	H	0.081
7	C	-0.394
8	H	0.231
9	H	0.267
10	C	0.784
11	H	0.342
12	C	-1.030
13	H	0.197
14	H	0.322
15	H	0.267
16	C	-0.536
17	H	0.291
18	H	0.233

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

	x	y	z	Total
	0.582	-0.932	0.937	1.444
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.653	3.041	-2.424
y	3.041	-37.709	-1.604
z	-2.424	-1.604	-40.135

Traceless
	x	y	z
x	-1.731	3.041	-2.424
y	3.041	2.685	-1.604
z	-2.424	-1.604	-0.954

Polar
3z²-r²	-1.907
x²-y²	-2.944
xy	3.041
xz	-2.424
yz	-1.604

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

	x	y	z
x	11.141	-0.178	0.003
y	-0.178	10.339	0.010
z	0.003	0.010	9.116

<r²> (average value of r²) Å²

<r²>	214.322
(<r²>)^1/2	14.640

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: wB97X-D/aug-cc-pVTZ

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, 2-methyl-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)