CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.091237
Energy at 298.15K	-273.104558
HF Energy	-273.091237
Nuclear repulsion energy	255.958378

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3703	29.39
2	A'	3082	2982	70.58
3	A'	3082	2982	60.54
4	A'	3025	2927	1.11
5	A'	3022	2924	59.76
6	A'	2998	2901	12.24
7	A'	2990	2893	36.33
8	A'	1527	1477	1.43
9	A'	1510	1461	8.27
10	A'	1509	1460	10.67
11	A'	1491	1442	2.91
12	A'	1449	1402	2.69
13	A'	1424	1378	3.64
14	A'	1381	1336	1.16
15	A'	1333	1290	21.39
16	A'	1239	1198	25.38
17	A'	1203	1164	3.41
18	A'	1123	1087	3.77
19	A'	1044	1010	100.35
20	A'	990	958	7.76
21	A'	952	921	12.30
22	A'	793	768	5.12
23	A'	557	539	1.44
24	A'	405	392	6.23
25	A'	325	315	5.18
26	A'	243	235	0.15
27	A'	206	200	1.86
28	A"	3080	2980	23.88
29	A"	3076	2976	0.58
30	A"	3059	2959	50.39
31	A"	3021	2923	54.04
32	A"	3014	2916	0.78
33	A"	1498	1450	1.16
34	A"	1488	1439	0.43
35	A"	1404	1359	7.15
36	A"	1373	1328	1.95
37	A"	1323	1280	0.04
38	A"	1247	1206	0.03
39	A"	1174	1136	4.50
40	A"	1001	969	0.00
41	A"	966	935	0.00
42	A"	931	901	0.40
43	A"	793	767	0.16
44	A"	365	353	0.00
45	A"	264	255	99.88
46	A"	226	219	2.10
47	A"	102	99	0.10
48	A"	67	65	10.46

Unscaled Zero Point Vibrational Energy (zpe) 36100.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34927.3 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 B3LYP/aug-cc-pVTZ

A	B	C
0.20102	0.06168	0.05526

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.208	-0.470	2.167
H2	1.208	-0.470	-2.167
H3	0.330	-1.736	-1.308
H4	0.330	-1.736	1.308
H5	2.087	-1.725	-1.293
H6	2.087	-1.725	1.293
H7	0.200	1.484	0.875
H8	0.200	1.484	-0.875
H9	-1.523	-0.312	-0.885
H10	-1.523	-0.312	0.885
C11	1.204	-1.084	-1.264
C12	1.204	-1.084	1.264
C13	0.086	0.839	0.000
C14	-1.341	0.308	0.000
H15	-3.131	1.126	0.000
O16	-2.220	1.435	0.000
H17	2.142	0.347	0.000
C18	1.204	-0.218	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		4.3336	3.8015	1.7640	3.7841	1.7635	2.5502	3.7537	4.0982	3.0214	3.4856	1.0916	2.7696	3.4352	5.1063	4.4814	2.4969	2.1814
H2	4.3336		1.7640	3.8015	1.7635	3.7841	3.7537	2.5502	3.0214	4.0982	1.0916	3.4856	2.7696	3.4352	5.1063	4.4814	2.4969	2.1814
H3	3.8015	1.7640		2.6167	1.7577	3.1397	3.8929	3.2517	2.3749	3.2046	1.0918	2.7943	2.8989	2.9468	4.6777	4.2747	3.0555	2.1868
H4	1.7640	3.8015	2.6167		3.1397	1.7577	3.2517	3.8929	3.2046	2.3749	2.7943	1.0918	2.8989	2.9468	4.6777	4.2747	3.0555	2.1868
H5	3.7841	1.7635	1.7577	3.1397		2.5867	4.3085	3.7462	3.8983	4.4467	1.0913	2.7806	3.5007	4.1905	6.0855	5.4970	2.4433	2.1734
H6	1.7635	3.7841	3.1397	1.7577	2.5867		3.7462	4.3085	4.4467	3.8983	2.7806	1.0913	3.5007	4.1905	6.0855	5.4970	2.4433	2.1734
H7	2.5502	3.7537	3.8929	3.2517	4.3085	3.7462		1.7507	3.0478	2.4883	3.4903	2.7849	1.0932	2.1266	3.4627	2.5743	2.4144	2.1613
H8	3.7537	2.5502	3.2517	3.8929	3.7462	4.3085	1.7507		2.4883	3.0478	2.7849	3.4903	1.0932	2.1266	3.4627	2.5743	2.4144	2.1613
H9	4.0982	3.0214	2.3749	3.2046	3.8983	4.4467	3.0478	2.4883		1.7690	2.8597	3.5568	2.1664	1.0954	2.3315	2.0787	3.8270	2.8685
H10	3.0214	4.0982	3.2046	2.3749	4.4467	3.8983	2.4883	3.0478	1.7690		3.5568	2.8597	2.1664	1.0954	2.3315	2.0787	3.8270	2.8685
C11	3.4856	1.0916	1.0918	2.7943	1.0913	2.7806	3.4903	2.7849	2.8597	3.5568		2.5285	2.5593	3.1649	5.0279	4.4357	2.1275	1.5327
C12	1.0916	3.4856	2.7943	1.0918	2.7806	1.0913	2.7849	3.4903	3.5568	2.8597	2.5285		2.5593	3.1649	5.0279	4.4357	2.1275	1.5327
C13	2.7696	2.7696	2.8989	2.8989	3.5007	3.5007	1.0932	1.0932	2.1664	2.1664	2.5593	2.5593		1.5220	3.2294	2.3817	2.1144	1.5392
C14	3.4352	3.4352	2.9468	2.9468	4.1905	4.1905	2.1266	2.1266	1.0954	1.0954	3.1649	3.1649	1.5220		1.9680	1.4294	3.4830	2.5992
H15	5.1063	5.1063	4.6777	4.6777	6.0855	6.0855	3.4627	3.4627	2.3315	2.3315	5.0279	5.0279	3.2294	1.9680		0.9618	5.3302	4.5390
O16	4.4814	4.4814	4.2747	4.2747	5.4970	5.4970	2.5743	2.5743	2.0787	2.0787	4.4357	4.4357	2.3817	1.4294	0.9618		4.4959	3.8029
H17	2.4969	2.4969	3.0555	3.0555	2.4433	2.4433	2.4144	2.4144	3.8270	3.8270	2.1275	2.1275	2.1144	3.4830	5.3302	4.4959		1.0946
C18	2.1814	2.1814	2.1868	2.1868	2.1734	2.1734	2.1613	2.1613	2.8685	2.8685	1.5327	1.5327	1.5392	2.5992	4.5390	3.8029	1.0946

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	107.789	H1	C12	H6	107.771
H1	C12	C18	111.347	H2	C11	H3	107.789
H2	C11	H5	107.771	H2	C11	C18	111.347
H3	C11	H5	107.246	H3	C11	C18	111.768
H4	C12	H6	107.246	H4	C12	C18	111.768
H5	C11	C18	110.725	H6	C12	C18	110.725
H7	C13	H8	106.401	H7	C13	C14	107.684
H7	C13	C18	109.205	H8	C13	C14	107.684
H8	C13	C18	109.205	H9	C14	H10	107.695
H9	C14	C13	110.667	H9	C14	O16	110.130
H10	C14	C13	110.667	H10	C14	O16	110.130
C11	C18	C12	111.154	C11	C18	C13	112.843
C11	C18	H17	106.966	C12	C18	C13	112.843
C12	C18	H17	106.966	C13	C14	O16	107.566
C13	C18	H17	105.550	C14	C13	C18	116.221
C14	O16	H15	109.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/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, 3-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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