CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-272.115323
Energy at 298.15K	-272.128803
HF Energy	-271.199475
Nuclear repulsion energy	255.923756

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3671	29.34
2	A'	3172	3021	49.22
3	A'	3169	3019	47.71
4	A'	3083	2937	29.61
5	A'	3074	2928	25.91
6	A'	3068	2922	10.84
7	A'	3037	2892	42.22
8	A'	1529	1457	1.75
9	A'	1507	1436	5.01
10	A'	1504	1433	10.98
11	A'	1488	1417	2.72
12	A'	1468	1398	3.46
13	A'	1417	1350	3.23
14	A'	1371	1306	2.54
15	A'	1349	1285	25.66
16	A'	1262	1202	26.83
17	A'	1217	1160	4.17
18	A'	1135	1081	0.33
19	A'	1097	1045	88.05
20	A'	1020	972	5.69
21	A'	981	934	7.95
22	A'	823	784	4.67
23	A'	560	533	1.41
24	A'	405	386	6.14
25	A'	327	311	4.60
26	A'	268	255	0.01
27	A'	215	205	2.17
28	A"	3169	3019	15.29
29	A"	3167	3016	1.76
30	A"	3139	2990	38.68
31	A"	3084	2938	63.13
32	A"	3070	2924	10.60
33	A"	1494	1423	0.99
34	A"	1482	1411	0.55
35	A"	1403	1336	7.10
36	A"	1368	1303	0.41
37	A"	1323	1260	0.14
38	A"	1251	1192	0.04
39	A"	1191	1135	4.01
40	A"	1025	976	0.75
41	A"	970	924	0.00
42	A"	926	882	0.57
43	A"	802	764	0.01
44	A"	370	353	0.02
45	A"	294	280	102.33
46	A"	251	239	2.66
47	A"	110	105	0.02
48	A"	63	60	9.46

Unscaled Zero Point Vibrational Energy (zpe) 36675.4 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 34933.4 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 MP2/cc-pVDZ

A	B	C
0.19979	0.06226	0.05583

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.195	-0.439	2.177
H2	1.195	-0.439	-2.177
H3	0.335	-1.728	-1.290
H4	0.335	-1.728	1.290
H5	2.113	-1.694	-1.299
H6	2.113	-1.694	1.299
H7	0.166	1.502	0.886
H8	0.166	1.502	-0.886
H9	-1.497	-0.361	-0.894
H10	-1.497	-0.361	0.894
C11	1.212	-1.058	-1.263
C12	1.212	-1.058	1.263
C13	0.072	0.848	0.000
C14	-1.340	0.275	0.000
H15	-3.126	1.024	0.000
O16	-2.231	1.387	0.000
H17	2.154	0.394	0.000
C18	1.212	-0.186	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		4.3535	3.7971	1.7852	3.8074	1.7850	2.5484	3.7697	4.0843	2.9834	3.4947	1.1038	2.7670	3.4169	5.0548	4.4511	2.5207	2.1915
H2	4.3535		1.7852	3.7971	1.7850	3.8074	3.7697	2.5484	2.9834	4.0843	1.1038	3.4947	2.7670	3.4169	5.0548	4.4511	2.5207	2.1915
H3	3.7971	1.7852		2.5798	1.7784	3.1408	3.8985	3.2597	2.3202	3.1614	1.1038	2.7809	2.8929	2.9127	4.6063	4.2374	3.0789	2.1932
H4	1.7852	3.7971	2.5798		3.1408	1.7784	3.2597	3.8985	3.1614	2.3202	2.7809	1.1038	2.8929	2.9127	4.6063	4.2374	3.0789	2.1932
H5	3.8074	1.7850	1.7784	3.1408		2.5980	4.3335	3.7649	3.8696	4.4292	1.1036	2.7891	3.5089	4.1818	6.0433	5.4818	2.4594	2.1845
H6	1.7850	3.8074	3.1408	1.7784	2.5980		3.7649	4.3335	4.4292	3.8696	2.7891	1.1036	3.5089	4.1818	6.0433	5.4818	2.4594	2.1845
H7	2.5484	3.7697	3.8985	3.2597	4.3335	3.7649		1.7724	3.0667	2.4974	3.5022	2.7909	1.1055	2.1349	3.4422	2.5577	2.4428	2.1748
H8	3.7697	2.5484	3.2597	3.8985	3.7649	4.3335	1.7724		2.4974	3.0667	2.7909	3.5022	1.1055	2.1349	3.4422	2.5577	2.4428	2.1748
H9	4.0843	2.9834	2.3202	3.1614	3.8696	4.4292	3.0667	2.4974		1.7874	2.8214	3.5318	2.1731	1.1083	2.3174	2.0964	3.8346	2.8579
H10	2.9834	4.0843	3.1614	2.3202	4.4292	3.8696	2.4974	3.0667	1.7874		3.5318	2.8214	2.1731	1.1083	2.3174	2.0964	3.8346	2.8579
C11	3.4947	1.1038	1.1038	2.7809	1.1036	2.7891	3.5022	2.7909	2.8214	3.5318		2.5254	2.5545	3.1438	4.9744	4.4075	2.1430	1.5344
C12	1.1038	3.4947	2.7809	1.1038	2.7891	1.1036	2.7909	3.5022	3.5318	2.8214	2.5254		2.5545	3.1438	4.9744	4.4075	2.1430	1.5344
C13	2.7670	2.7670	2.8929	2.8929	3.5089	3.5089	1.1055	1.1055	2.1731	2.1731	2.5545	2.5545		1.5236	3.2027	2.3651	2.1313	1.5390
C14	3.4169	3.4169	2.9127	2.9127	4.1818	4.1818	2.1349	2.1349	1.1083	1.1083	3.1438	3.1438	1.5236		1.9366	1.4250	3.4966	2.5932
H15	5.0548	5.0548	4.6063	4.6063	6.0433	6.0433	3.4422	3.4422	2.3174	2.3174	4.9744	4.9744	3.2027	1.9366		0.9661	5.3179	4.5034
O16	4.4511	4.4511	4.2374	4.2374	5.4818	5.4818	2.5577	2.5577	2.0964	2.0964	4.4075	4.4075	2.3651	1.4250	0.9661		4.4963	3.7852
H17	2.5207	2.5207	3.0789	3.0789	2.4594	2.4594	2.4428	2.4428	3.8346	3.8346	2.1430	2.1430	2.1313	3.4966	5.3179	4.4963		1.1072
C18	2.1915	2.1915	2.1932	2.1932	2.1845	2.1845	2.1748	2.1748	2.8579	2.8579	1.5344	1.5344	1.5390	2.5932	4.5034	3.7852	1.1072

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	107.928	H1	C12	H6	107.935
H1	C12	C18	111.293	H2	C11	H3	107.928
H2	C11	H5	107.935	H2	C11	C18	111.293
H3	C11	H5	107.344	H3	C11	C18	111.423
H4	C12	H6	107.344	H4	C12	C18	111.423
H5	C11	C18	110.749	H6	C12	C18	110.749
H7	C13	H8	106.570	H7	C13	C14	107.520
H7	C13	C18	109.557	H8	C13	C14	107.520
H8	C13	C18	109.557	H9	C14	H10	107.481
H9	C14	C13	110.316	H9	C14	O16	111.073
H10	C14	C13	110.316	H10	C14	O16	111.073
C11	C18	C12	110.761	C11	C18	C13	112.439
C11	C18	H17	107.335	C12	C18	C13	112.439
C12	C18	H17	107.335	C13	C14	O16	106.613
C13	C18	H17	106.157	C14	C13	C18	115.714
C14	O16	H15	106.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

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