CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-271.663165
Energy at 298.15K	-271.676337
HF Energy	-271.101588
Nuclear repulsion energy	251.407950

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 MP2/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3514	6.04
2	A'	3115	3000	111.30
3	A'	3113	2999	64.22
4	A'	3045	2932	43.45
5	A'	3031	2919	19.69
6	A'	3025	2913	54.69
7	A'	3011	2900	10.50
8	A'	1555	1498	0.35
9	A'	1550	1493	10.61
10	A'	1544	1487	17.17
11	A'	1520	1464	3.40
12	A'	1467	1413	2.75
13	A'	1461	1407	8.29
14	A'	1409	1357	0.97
15	A'	1355	1305	13.64
16	A'	1244	1198	18.20
17	A'	1233	1188	12.09
18	A'	1147	1105	19.36
19	A'	1027	990	11.29
20	A'	963	927	19.47
21	A'	953	918	58.67
22	A'	788	759	7.64
23	A'	557	536	1.67
24	A'	400	385	6.98
25	A'	318	307	9.56
26	A'	237	228	0.02
27	A'	214	206	3.56
28	A"	3112	2998	63.09
29	A"	3109	2995	6.51
30	A"	3105	2990	32.58
31	A"	3080	2966	24.03
32	A"	3009	2898	41.45
33	A"	1540	1483	2.41
34	A"	1528	1472	1.11
35	A"	1444	1391	12.38
36	A"	1394	1343	1.77
37	A"	1337	1288	0.53
38	A"	1250	1204	0.89
39	A"	1188	1144	6.52
40	A"	1020	983	0.05
41	A"	988	952	0.00
42	A"	948	913	0.82
43	A"	820	790	0.45
44	A"	367	353	0.00
45	A"	254	244	164.74
46	A"	214	206	6.40
47	A"	96	92	0.40
48	A"	34	33	16.92

Unscaled Zero Point Vibrational Energy (zpe) 36383.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 35040.5 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 MP2/LANL2DZ

A	B	C
0.19358	0.05977	0.05361

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.235	-0.349	2.198
H2	1.235	-0.349	-2.198
H3	0.516	-1.726	-1.302
H4	0.516	-1.726	1.302
H5	2.289	-1.509	-1.329
H6	2.289	-1.509	1.329
H7	0.038	1.515	0.894
H8	0.038	1.515	-0.894
H9	-1.493	-0.487	-0.902
H10	-1.493	-0.487	0.902
C11	1.324	-0.971	-1.287
C12	1.324	-0.971	1.287
C13	0.000	0.862	0.000
C14	-1.369	0.141	0.000
H15	-3.305	0.848	0.000
O16	-2.396	1.229	0.000
H17	2.137	0.579	0.000
C18	1.248	-0.086	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		4.3967	3.8297	1.7930	3.8597	1.7927	2.5712	3.8041	4.1319	3.0235	3.5419	1.1063	2.7975	3.4426	5.1841	4.5283	2.5511	2.2142
H2	4.3967		1.7930	3.8297	1.7927	3.8597	3.8041	2.5712	3.0235	4.1319	1.1063	3.5419	2.7975	3.4426	5.1841	4.5283	2.5511	2.2142
H3	3.8297	1.7930		2.6046	1.7870	3.1804	3.9441	3.3014	2.3939	3.2294	1.1062	2.8161	2.9432	2.9553	4.7874	4.3479	3.1043	2.2188
H4	1.7930	3.8297	2.6046		3.1804	1.7870	3.3014	3.9441	3.2294	2.3939	2.8161	1.1062	2.9432	2.9553	4.7874	4.3479	3.1043	2.2188
H5	3.8597	1.7927	1.7870	3.1804		2.6573	4.3767	3.7954	3.9413	4.5086	1.1061	2.8400	3.5541	4.2274	6.2143	5.5869	2.4798	2.2081
H6	1.7927	3.8597	3.1804	1.7870	2.6573		3.7954	4.3767	4.5086	3.9413	2.8400	1.1061	3.5541	4.2274	6.2143	5.5869	2.4798	2.2081
H7	2.5712	3.8041	3.9441	3.3014	4.3767	3.7954		1.7878	3.0946	2.5202	3.5486	2.8265	1.1074	2.1596	3.5235	2.6084	2.4659	2.1970
H8	3.8041	2.5712	3.3014	3.9441	3.7954	4.3767	1.7878		2.5202	3.0946	2.8265	3.5486	1.1074	2.1596	3.5235	2.6084	2.4659	2.1970
H9	4.1319	3.0235	2.3939	3.2294	3.9413	4.5086	3.0946	2.5202		1.8038	2.8843	3.6005	2.2055	1.1063	2.4246	2.1383	3.8891	2.9136
H10	3.0235	4.1319	3.2294	2.3939	4.5086	3.9413	2.5202	3.0946	1.8038		3.6005	2.8843	2.2055	1.1063	2.4246	2.1383	3.8891	2.9136
C11	3.5419	1.1063	1.1062	2.8161	1.1061	2.8400	3.5486	2.8265	2.8843	3.6005		2.5749	2.6023	3.1851	5.1374	4.5093	2.1726	1.5642
C12	1.1063	3.5419	2.8161	1.1062	2.8400	1.1061	2.8265	3.5486	3.6005	2.8843	2.5749		2.6023	3.1851	5.1374	4.5093	2.1726	1.5642
C13	2.7975	2.7975	2.9432	2.9432	3.5541	3.5541	1.1074	1.1074	2.2055	2.2055	2.6023	2.6023		1.5470	3.3048	2.4238	2.1554	1.5675
C14	3.4426	3.4426	2.9553	2.9553	4.2274	4.2274	2.1596	2.1596	1.1063	1.1063	3.1851	3.1851	1.5470		2.0611	1.4959	3.5325	2.6267
H15	5.1841	5.1841	4.7874	4.7874	6.2143	6.2143	3.5235	3.5235	2.4246	2.4246	5.1374	5.1374	3.3048	2.0611		0.9851	5.4481	4.6477
O16	4.5283	4.5283	4.3479	4.3479	5.5869	5.5869	2.6084	2.6084	2.1383	2.1383	4.5093	4.5093	2.4238	1.4959	0.9851		4.5790	3.8740
H17	2.5511	2.5511	3.1043	3.1043	2.4798	2.4798	2.4659	2.4659	3.8891	3.8891	2.1726	2.1726	2.1554	3.5325	5.4481	4.5790		1.1097
C18	2.2142	2.2142	2.2188	2.2188	2.2081	2.2081	2.1970	2.1970	2.9136	2.9136	1.5642	1.5642	1.5675	2.6267	4.6477	3.8740	1.1097

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	108.269	H1	C12	H6	108.247
H1	C12	C18	110.849	H2	C11	H3	108.269
H2	C11	H5	108.247	H2	C11	C18	110.849
H3	C11	H5	107.754	H3	C11	C18	111.217
H4	C12	H6	107.754	H4	C12	C18	111.217
H5	C11	C18	110.390	H6	C12	C18	110.390
H7	C13	H8	107.650	H7	C13	C14	107.746
H7	C13	C18	109.230	H8	C13	C14	107.746
H8	C13	C18	109.230	H9	C14	H10	109.232
H9	C14	C13	111.366	H9	C14	O16	109.610
H10	C14	C13	111.366	H10	C14	O16	109.610
C11	C18	C12	110.787	C11	C18	C13	112.391
C11	C18	H17	107.468	C12	C18	C13	112.391
C12	C18	H17	107.468	C13	C14	O16	105.591
C13	C18	H17	105.972	C14	C13	C18	114.992
C14	O16	H15	110.669

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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