CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-272.998317
Energy at 298.15K
HF Energy	-272.998317
Nuclear repulsion energy	257.218605

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3744	31.58
2	A'	3117	2979	47.05
3	A'	3116	2979	81.33
4	A'	3058	2924	34.56
5	A'	3044	2910	22.98
6	A'	3042	2908	11.83
7	A'	3008	2875	42.00
8	A'	1521	1454	0.34
9	A'	1515	1448	12.69
10	A'	1511	1445	8.19
11	A'	1490	1425	3.05
12	A'	1463	1399	2.34
13	A'	1433	1370	4.63
14	A'	1385	1324	0.86
15	A'	1351	1292	28.79
16	A'	1259	1204	26.54
17	A'	1217	1164	4.79
18	A'	1142	1092	0.31
19	A'	1090	1042	105.02
20	A'	1010	966	2.41
21	A'	969	927	11.08
22	A'	812	776	4.74
23	A'	571	545	1.23
24	A'	415	397	5.56
25	A'	334	319	4.92
26	A'	246	235	0.08
27	A'	223	214	2.31
28	A"	3115	2978	22.29
29	A"	3110	2974	1.48
30	A"	3099	2962	41.97
31	A"	3044	2910	69.30
32	A"	3037	2903	0.00
33	A"	1499	1433	1.25
34	A"	1493	1428	0.55
35	A"	1416	1353	10.78
36	A"	1377	1316	0.39
37	A"	1330	1272	0.00
38	A"	1254	1199	0.00
39	A"	1182	1130	4.69
40	A"	1009	964	0.29
41	A"	977	934	0.02
42	A"	938	897	0.59
43	A"	788	753	0.07
44	A"	369	353	0.00
45	A"	274	262	103.89
46	A"	229	219	2.58
47	A"	104	100	0.03
48	A"	61i	59i	8.57

Unscaled Zero Point Vibrational Energy (zpe) 36417.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34815.4 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 wB97X-D/cc-pVTZ

A	B	C
0.20188	0.06263	0.05616

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.191	-0.458	2.163
H2	1.191	-0.458	-2.163
H3	0.336	-1.731	-1.289
H4	0.336	-1.731	1.289
H5	2.093	-1.702	-1.294
H6	2.093	-1.702	1.294
H7	0.186	1.487	0.876
H8	0.186	1.487	-0.876
H9	-1.509	-0.325	-0.885
H10	-1.509	-0.325	0.885
C11	1.204	-1.070	-1.259
C12	1.204	-1.070	1.259
C13	0.081	0.842	0.000
C14	-1.335	0.296	0.000
H15	-3.120	1.078	0.000
O16	-2.221	1.407	0.000
H17	2.140	0.363	0.000
C18	1.204	-0.204	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		4.3254	3.7772	1.7648	3.7828	1.7646	2.5394	3.7448	4.0739	2.9902	3.4764	1.0912	2.7568	3.4102	5.0621	4.4498	2.5001	2.1776
H2	4.3254		1.7648	3.7772	1.7646	3.7828	3.7448	2.5394	2.9902	4.0739	1.0912	3.4764	2.7568	3.4102	5.0621	4.4498	2.5001	2.1776
H3	3.7772	1.7648		2.5785	1.7572	3.1244	3.8810	3.2476	2.3545	3.1792	1.0915	2.7723	2.8891	2.9265	4.6366	4.2484	3.0494	2.1791
H4	1.7648	3.7772	2.5785		3.1244	1.7572	3.2476	3.8810	3.1792	2.3545	2.7723	1.0915	2.8891	2.9265	4.6366	4.2484	3.0494	2.1791
H5	3.7828	1.7646	1.7572	3.1244		2.5883	4.3022	3.7384	3.8776	4.4291	1.0909	2.7766	3.4918	4.1735	6.0479	5.4727	2.4370	2.1699
H6	1.7646	3.7828	3.1244	1.7572	2.5883		3.7384	4.3022	4.4291	3.8776	2.7766	1.0909	3.4918	4.1735	6.0479	5.4727	2.4370	2.1699
H7	2.5394	3.7448	3.8810	3.2476	4.3022	3.7384		1.7512	3.0423	2.4812	3.4830	2.7786	1.0925	2.1211	3.4446	2.5629	2.4177	2.1587
H8	3.7448	2.5394	3.2476	3.8810	3.7384	4.3022	1.7512		2.4812	3.0423	2.7786	3.4830	1.0925	2.1211	3.4446	2.5629	2.4177	2.1587
H9	4.0739	2.9902	2.3545	3.1792	3.8776	4.4291	3.0423	2.4812		1.7698	2.8383	3.5375	2.1617	1.0951	2.3126	2.0715	3.8168	2.8564
H10	2.9902	4.0739	3.1792	2.3545	4.4291	3.8776	2.4812	3.0423	1.7698		3.5375	2.8383	2.1617	1.0951	2.3126	2.0715	3.8168	2.8564
C11	3.4764	1.0912	1.0915	2.7723	1.0909	2.7766	3.4830	2.7786	2.8383	3.5375		2.5187	2.5501	3.1466	4.9899	4.4108	2.1247	1.5286
C12	1.0912	3.4764	2.7723	1.0915	2.7766	1.0909	2.7786	3.4830	3.5375	2.8383	2.5187		2.5501	3.1466	4.9899	4.4108	2.1247	1.5286
C13	2.7568	2.7568	2.8891	2.8891	3.4918	3.4918	1.0925	1.0925	2.1617	2.1617	2.5501	2.5501		1.5177	3.2097	2.3705	2.1136	1.5345
C14	3.4102	3.4102	2.9265	2.9265	4.1735	4.1735	2.1211	2.1211	1.0951	1.0951	3.1466	3.1466	1.5177		1.9486	1.4210	3.4755	2.5881
H15	5.0621	5.0621	4.6366	4.6366	6.0479	6.0479	3.4446	3.4446	2.3126	2.3126	4.9899	4.9899	3.2097	1.9486		0.9572	5.3080	4.5102
O16	4.4498	4.4498	4.2484	4.2484	5.4727	5.4727	2.5629	2.5629	2.0715	2.0715	4.4108	4.4108	2.3705	1.4210	0.9572		4.4841	3.7852
H17	2.5001	2.5001	3.0494	3.0494	2.4370	2.4370	2.4177	2.4177	3.8168	3.8168	2.1247	2.1247	2.1136	3.4755	5.3080	4.4841		1.0936
C18	2.1776	2.1776	2.1791	2.1791	2.1699	2.1699	2.1587	2.1587	2.8564	2.8564	1.5286	1.5286	1.5345	2.5881	4.5102	3.7852	1.0936

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	107.909	H1	C12	H6	107.934
H1	C12	C18	111.356	H2	C11	H3	107.909
H2	C11	H5	107.934	H2	C11	C18	111.356
H3	C11	H5	107.255	H3	C11	C18	111.455
H4	C12	H6	107.255	H4	C12	C18	111.455
H5	C11	C18	110.755	H6	C12	C18	110.755
H7	C13	H8	106.543	H7	C13	C14	107.586
H7	C13	C18	109.367	H8	C13	C14	107.586
H8	C13	C18	109.367	H9	C14	H10	107.815
H9	C14	C13	110.610	H9	C14	O16	110.162
H10	C14	C13	110.610	H10	C14	O16	110.162
C11	C18	C12	110.948	C11	C18	C13	112.716
C11	C18	H17	107.076	C12	C18	C13	112.716
C12	C18	H17	107.076	C13	C14	O16	107.496
C13	C18	H17	105.849	C14	C13	C18	115.975
C14	O16	H15	108.470

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.100
2	H	0.100
3	H	0.087
4	H	0.087
5	H	0.098
6	H	0.098
7	H	0.103
8	H	0.103
9	H	0.059
10	H	0.059
11	C	-0.307
12	C	-0.307
13	C	-0.179
14	C	0.009
15	H	0.182
16	O	-0.324
17	H	0.102
18	C	-0.069

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

	x	y	z	Total
	-0.284	-1.364	0.000	1.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.827	2.760	0.000
y	2.760	-43.675	0.000
z	0.000	0.000	-40.293

Traceless
	x	y	z
x	7.157	2.760	0.000
y	2.760	-6.116	0.000
z	0.000	0.000	-1.042

Polar
3z²-r²	-2.083
x²-y²	8.848
xy	2.760
xz	0.000
yz	0.000

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

	x	y	z
x	10.179	-0.752	0.000
y	-0.752	9.424	0.000
z	0.000	0.000	9.323

<r²> (average value of r²) Å²

<r²>	221.727
(<r²>)^1/2	14.891

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

using model chemistry: wB97X-D/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, 3-methyl-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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