CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.859595
Energy at 298.15K	-272.872814
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3730	33.68
2	A'	3140	3008	49.89
3	A'	3134	3002	73.02
4	A'	3066	2937	33.73
5	A'	3057	2928	28.01
6	A'	3050	2922	11.89
7	A'	3022	2895	40.50
8	A'	1502	1439	2.03
9	A'	1484	1422	11.63
10	A'	1482	1420	6.83
11	A'	1471	1409	2.44
12	A'	1441	1380	3.03
13	A'	1400	1341	4.41
14	A'	1354	1297	1.22
15	A'	1334	1277	30.00
16	A'	1244	1191	21.09
17	A'	1201	1150	4.30
18	A'	1118	1071	1.88
19	A'	1084	1038	105.00
20	A'	1004	962	6.57
21	A'	970	929	7.17
22	A'	817	782	4.32
23	A'	554	531	1.39
24	A'	396	379	6.54
25	A'	322	308	4.74
26	A'	237	227	0.34
27	A'	190	182	1.51
28	A"	3139	3007	17.49
29	A"	3130	2998	3.74
30	A"	3112	2981	46.39
31	A"	3063	2934	49.61
32	A"	3051	2923	11.65
33	A"	1471	1409	0.97
34	A"	1462	1400	0.42
35	A"	1389	1331	10.49
36	A"	1352	1295	0.02
37	A"	1304	1249	0.06
38	A"	1236	1184	0.00
39	A"	1174	1125	3.09
40	A"	1010	967	0.24
41	A"	958	918	0.01
42	A"	914	875	0.53
43	A"	783	750	0.09
44	A"	360	345	0.01
45	A"	296	283	103.63
46	A"	212	203	0.86
47	A"	98	94	0.07
48	A"	34	33	9.18

Unscaled Zero Point Vibrational Energy (zpe) 36255.9 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 34729.5 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 B1B95/aug-cc-pVDZ

A	B	C
0.20178	0.06281	0.05631

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.187	-0.439	2.164
H2	1.187	-0.439	-2.164
H3	0.334	-1.722	-1.287
H4	0.334	-1.722	1.287
H5	2.099	-1.686	-1.297
H6	2.099	-1.686	1.297
H7	0.178	1.495	0.880
H8	0.178	1.495	-0.880
H9	-1.488	-0.348	-0.890
H10	-1.488	-0.348	0.890
C11	1.204	-1.054	-1.257
C12	1.204	-1.054	1.257
C13	0.077	0.846	0.000
C14	-1.326	0.279	0.000
H15	-3.125	1.041	0.000
O16	-2.227	1.378	0.000
H17	2.140	0.384	0.000
C18	1.204	-0.191	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		4.3287	3.7793	1.7732	3.7901	1.7717	2.5315	3.7450	4.0617	2.9654	3.4766	1.0963	2.7510	3.3935	5.0474	4.4322	2.5041	2.1786
H2	4.3287		1.7732	3.7793	1.7717	3.7901	3.7450	2.5315	2.9654	4.0617	1.0963	3.4766	2.7510	3.3935	5.0474	4.4322	2.5041	2.1786
H3	3.7793	1.7732		2.5732	1.7652	3.1288	3.8811	3.2458	2.3165	3.1537	1.0968	2.7701	2.8835	2.9000	4.6103	4.2214	3.0584	2.1805
H4	1.7732	3.7793	2.5732		3.1288	1.7652	3.2458	3.8811	3.1537	2.3165	2.7701	1.0968	2.8835	2.9000	4.6103	4.2214	3.0584	2.1805
H5	3.7901	1.7717	1.7652	3.1288		2.5933	4.3063	3.7392	3.8503	4.4091	1.0960	2.7789	3.4900	4.1556	6.0342	5.4574	2.4435	2.1719
H6	1.7717	3.7901	3.1288	1.7652	2.5933		3.7392	4.3063	4.4091	3.8503	2.7789	1.0960	3.4900	4.1556	6.0342	5.4574	2.4435	2.1719
H7	2.5315	3.7450	3.8811	3.2458	4.3063	3.7392		1.7595	3.0503	2.4845	3.4811	2.7738	1.0977	2.1250	3.4487	2.5639	2.4201	2.1607
H8	3.7450	2.5315	3.2458	3.8811	3.7392	4.3063	1.7595		2.4845	3.0503	2.7738	3.4811	1.0977	2.1250	3.4487	2.5639	2.4201	2.1607
H9	4.0617	2.9654	2.3165	3.1537	3.8503	4.4091	3.0503	2.4845		1.7797	2.8079	3.5156	2.1608	1.1002	2.3238	2.0771	3.8074	2.8400
H10	2.9654	4.0617	3.1537	2.3165	4.4091	3.8503	2.4845	3.0503	1.7797		3.5156	2.8079	2.1608	1.1002	2.3238	2.0771	3.8074	2.8400
C11	3.4766	1.0963	1.0968	2.7701	1.0960	2.7789	3.4811	2.7738	2.8079	3.5156		2.5146	2.5421	3.1237	4.9715	4.3897	2.1279	1.5252
C12	1.0963	3.4766	2.7701	1.0968	2.7789	1.0960	2.7738	3.4811	3.5156	2.8079	2.5146		2.5421	3.1237	4.9715	4.3897	2.1279	1.5252
C13	2.7510	2.7510	2.8835	2.8835	3.4900	3.4900	1.0977	1.0977	2.1608	2.1608	2.5421	2.5421		1.5137	3.2087	2.3651	2.1140	1.5314
C14	3.3935	3.3935	2.9000	2.9000	4.1556	4.1556	2.1250	2.1250	1.1002	1.1002	3.1237	3.1237	1.5137		1.9545	1.4216	3.4677	2.5730
H15	5.0474	5.0474	4.6103	4.6103	6.0342	6.0342	3.4487	3.4487	2.3238	2.3238	4.9715	4.9715	3.2087	1.9545		0.9592	5.3065	4.5013
O16	4.4322	4.4322	4.2214	4.2214	5.4574	5.4574	2.5639	2.5639	2.0771	2.0771	4.3897	4.3897	2.3651	1.4216	0.9592		4.4791	3.7729
H17	2.5041	2.5041	3.0584	3.0584	2.4435	2.4435	2.4201	2.4201	3.8074	3.8074	2.1279	2.1279	2.1140	3.4677	5.3065	4.4791		1.0991
C18	2.1786	2.1786	2.1805	2.1805	2.1719	2.1719	2.1607	2.1607	2.8400	2.8400	1.5252	1.5252	1.5314	2.5730	4.5013	3.7729	1.0991

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	107.904	H1	C12	H6	107.834
H1	C12	C18	111.362	H2	C11	H3	107.904
H2	C11	H5	107.834	H2	C11	C18	111.362
H3	C11	H5	107.216	H3	C11	C18	111.488
H4	C12	H6	107.216	H4	C12	C18	111.488
H5	C11	C18	110.851	H6	C12	C18	110.851
H7	C13	H8	106.542	H7	C13	C14	107.863
H7	C13	C18	109.436	H8	C13	C14	107.863
H8	C13	C18	109.436	H9	C14	H10	107.963
H9	C14	C13	110.521	H9	C14	O16	110.263
H10	C14	C13	110.521	H10	C14	O16	110.263
C11	C18	C12	111.051	C11	C18	C13	112.546
C11	C18	H17	107.242	C12	C18	C13	112.546
C12	C18	H17	107.242	C13	C14	O16	107.325
C13	C18	H17	105.783	C14	C13	C18	115.334
C14	O16	H15	108.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	-0.212
2	H	-0.212
3	H	-0.182
4	H	-0.182
5	H	-0.252
6	H	-0.252
7	H	-0.324
8	H	-0.324
9	H	-0.390
10	H	-0.390
11	C	1.136
12	C	1.136
13	C	0.731
14	C	1.339
15	H	0.099
16	O	-0.515
17	H	-0.362
18	C	-0.845

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

	x	y	z	Total
	-0.157	-1.423	0.000	1.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.477	3.049	0.000
y	3.049	-44.194	0.000
z	0.000	0.000	-40.650

Traceless
	x	y	z
x	6.945	3.049	0.000
y	3.049	-6.131	0.000
z	0.000	0.000	-0.815

Polar
3z²-r²	-1.629
x²-y²	8.717
xy	3.049
xz	0.000
yz	0.000

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

	x	y	z
x	10.798	-0.889	0.000
y	-0.889	10.056	0.000
z	0.000	0.000	9.980

<r²> (average value of r²) Å²

<r²>	221.700
(<r²>)^1/2	14.890

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

using model chemistry: B1B95/aug-cc-pVDZ

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: B1B95/aug-cc-pVDZ

States and conformations

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