CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-233.193763
Energy at 298.15K	-233.204884
HF Energy	-232.246405
Nuclear repulsion energy	185.722435

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3681	36.58
2	A'	3164	3011	27.35
3	A'	3082	2932	43.43
4	A'	3074	2925	21.91
5	A'	3067	2918	12.95
6	A'	3036	2889	44.04
7	A'	1540	1465	2.61
8	A'	1521	1447	5.50
9	A'	1507	1434	1.50
10	A'	1498	1425	0.08
11	A'	1464	1393	5.46
12	A'	1418	1349	2.89
13	A'	1391	1323	2.62
14	A'	1308	1245	21.19
15	A'	1253	1192	28.53
16	A'	1129	1074	2.81
17	A'	1091	1038	4.44
18	A'	1080	1028	92.42
19	A'	1027	977	0.95
20	A'	919	875	11.36
21	A'	440	419	12.64
22	A'	395	376	0.10
23	A'	182	173	2.37
24	A"	3161	3008	43.51
25	A"	3140	2988	29.10
26	A"	3109	2958	2.35
27	A"	3080	2931	31.23
28	A"	1515	1441	7.49
29	A"	1333	1269	0.01
30	A"	1327	1263	0.86
31	A"	1257	1196	0.22
32	A"	1195	1137	1.43
33	A"	957	910	0.03
34	A"	817	777	0.84
35	A"	749	713	1.60
36	A"	265	252	98.49
37	A"	251	238	9.80
38	A"	115	109	1.12
39	A"	103	98	6.33

Unscaled Zero Point Vibrational Energy (zpe) 30413.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 28938.3 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 MP2/Def2TZVPP

A	B	C
0.62832	0.06671	0.06312

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	-0.357	0.000
C2	0.000	0.342	0.000
C3	-1.159	-0.642	0.000
C4	-2.506	0.064	0.000
O5	2.345	0.650	0.000
H6	1.423	-0.994	0.885
H7	1.423	-0.994	-0.885
H8	-0.057	0.988	0.878
H9	-0.057	0.988	-0.878
H10	-1.086	-1.290	0.876
H11	-1.086	-1.290	-0.876
H12	-3.327	-0.651	0.000
H13	-2.612	0.698	0.880
H14	-2.612	0.698	-0.880
H15	3.196	0.206	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5091	2.5129	3.8671	1.4237	1.0939	1.0939	2.1267	2.1267	2.7413	2.7413	4.6743	4.1814	4.1814	1.9415
C2	1.5091		1.5197	2.5216	2.3649	2.1429	2.1429	1.0914	1.0914	2.1470	2.1470	3.4720	2.7788	2.7788	3.1988
C3	2.5129	1.5197		1.5211	3.7340	2.7520	2.7520	2.1540	2.1540	1.0921	1.0921	2.1684	2.1630	2.1630	4.4366
C4	3.8671	2.5216	1.5211		4.8862	4.1644	4.1644	2.7611	2.7611	2.1489	2.1489	1.0885	1.0894	1.0894	5.7040
O5	1.4237	2.3649	3.7340	4.8862		2.0821	2.0821	2.5791	2.5791	4.0376	4.0376	5.8191	5.0340	5.0340	0.9597
H6	1.0939	2.1429	2.7520	4.1644	2.0821		1.7700	2.4733	3.0371	2.5267	3.0796	4.8441	4.3749	4.7175	2.3169
H7	1.0939	2.1429	2.7520	4.1644	2.0821	1.7700		3.0371	2.4733	3.0796	2.5267	4.8441	4.7175	4.3749	2.3169
H8	2.1267	1.0914	2.1540	2.7611	2.5791	2.4733	3.0371		1.7554	2.4999	3.0534	3.7617	2.5712	3.1146	3.4584
H9	2.1267	1.0914	2.1540	2.7611	2.5791	3.0371	2.4733	1.7554		3.0534	2.4999	3.7617	3.1146	2.5712	3.4584
H10	2.7413	2.1470	1.0921	2.1489	4.0376	2.5267	3.0796	2.4999	3.0534		1.7512	2.4895	2.5058	3.0596	4.6200
H11	2.7413	2.1470	1.0921	2.1489	4.0376	3.0796	2.5267	3.0534	2.4999	1.7512		2.4895	3.0596	2.5058	4.6200
H12	4.6743	3.4720	2.1684	1.0885	5.8191	4.8441	4.8441	3.7617	3.7617	2.4895	2.4895		1.7620	1.7620	6.5792
H13	4.1814	2.7788	2.1630	1.0894	5.0340	4.3749	4.7175	2.5712	3.1146	2.5058	3.0596	1.7620		1.7600	5.8943
H14	4.1814	2.7788	2.1630	1.0894	5.0340	4.7175	4.3749	3.1146	2.5712	3.0596	2.5058	1.7620	1.7600		5.8943
H15	1.9415	3.1988	4.4366	5.7040	0.9597	2.3169	2.3169	3.4584	3.4584	4.6200	4.6200	6.5792	5.8943	5.8943

picture of 1-Butanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.128	C1	C2	H8	108.664
C1	C2	H9	108.664	C1	O5	H15	107.499
C2	C1	O5	107.449	C2	C1	H6	109.787
C2	C1	H7	109.787	C2	C3	C4	112.042
C2	C3	H10	109.487	C2	C3	H11	109.487
C3	C2	H8	110.085	C3	C2	H9	110.085
C3	C4	H12	111.303	C3	C4	H13	110.820
C3	C4	H14	110.820	C4	C3	H10	109.540
C4	C3	H11	109.540	O5	C1	H6	110.908
O5	C1	H7	110.908	H6	C1	H7	108.004
H8	C2	H9	107.067	H10	C3	H11	106.593
H12	C4	H13	108.002	H12	C4	H14	108.002
H13	C4	H14	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-233.194243
Energy at 298.15K	-233.205465
HF Energy	-232.246181
Nuclear repulsion energy	188.834655

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3683	39.50
2	A	3162	3009	28.51
3	A	3160	3007	47.11
4	A	3139	2987	3.35
5	A	3120	2969	16.60
6	A	3089	2939	64.17
7	A	3076	2927	25.86
8	A	3071	2922	20.88
9	A	3067	2918	5.39
10	A	3039	2891	54.18
11	A	1535	1460	3.52
12	A	1520	1446	5.51
13	A	1515	1441	7.57
14	A	1505	1432	1.28
15	A	1480	1408	3.43
16	A	1460	1390	5.19
17	A	1416	1348	2.66
18	A	1405	1337	0.58
19	A	1343	1278	4.42
20	A	1334	1269	1.12
21	A	1307	1244	22.67
22	A	1266	1204	3.10
23	A	1240	1180	22.96
24	A	1172	1115	3.41
25	A	1136	1081	10.53
26	A	1103	1049	43.04
27	A	1065	1014	25.31
28	A	983	936	8.03
29	A	979	931	2.86
30	A	863	821	3.89
31	A	849	808	5.40
32	A	749	712	0.73
33	A	510	485	9.51
34	A	346	330	2.60
35	A	281	268	47.05
36	A	249	237	5.71
37	A	231	219	54.86
38	A	144	137	8.77
39	A	84	80	0.65

Unscaled Zero Point Vibrational Energy (zpe) 30430.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 28954.8 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/Def2TZVPP

A	B	C
0.41815	0.08031	0.07403

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	0.520	0.228
C2	0.000	0.702	-0.227
C3	-0.943	-0.342	0.352
C4	-2.374	-0.147	-0.129
O5	1.886	-0.734	-0.257
H6	2.043	1.341	-0.158
H7	1.470	0.558	1.322
H8	-0.330	1.702	0.063
H9	-0.024	0.657	-1.318
H10	-0.910	-0.286	1.442
H11	-0.587	-1.334	0.075
H12	-3.039	-0.898	0.294
H13	-2.752	0.835	0.156
H14	-2.431	-0.223	-1.215
H15	2.782	-0.874	0.054

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5121	2.5280	3.8792	1.4195	1.0941	1.0953	2.1264	2.1276	2.7573	2.7448	4.6898	4.1948	4.1887	1.9497
C2	1.5121		1.5210	2.5232	2.3701	2.1414	2.1406	1.0925	1.0920	2.1430	2.1400	3.4739	2.7817	2.7820	3.2094
C3	2.5280	1.5210		1.5225	2.9197	3.4648	2.7520	2.1530	2.1516	1.0924	1.0893	2.1697	2.1671	2.1640	3.7742
C4	3.8792	2.5232	1.5225		4.3021	4.6608	4.1691	2.7629	2.7533	2.1523	2.1544	1.0888	1.0900	1.0897	5.2102
O5	1.4195	2.3701	2.9197	4.3021		2.0825	2.0822	3.3080	2.5902	3.3021	2.5668	4.9585	4.9132	4.4513	0.9586
H6	1.0941	2.1414	3.4648	4.6608	2.0825		1.7695	2.4102	2.4671	3.7320	3.7584	5.5716	4.8315	4.8554	2.3443
H7	1.0953	2.1406	2.7520	4.1691	2.0822	1.7695		2.4760	3.0355	2.5284	3.0611	4.8489	4.3887	4.7184	2.3200
H8	2.1264	1.0925	2.1530	2.7629	3.3080	2.4102	2.4760		1.7590	2.4880	3.0464	3.7620	2.5742	3.1228	4.0395
H9	2.1276	1.0920	2.1516	2.7533	2.5902	2.4671	3.0355	1.7590		3.0485	2.4938	3.7556	3.1055	2.5643	3.4786
H10	2.7573	2.1430	1.0924	2.1523	3.3021	3.7320	2.5284	2.4880	3.0485		1.7525	2.4953	2.5107	3.0622	3.9880
H11	2.7448	2.1400	1.0893	2.1544	2.5668	3.7584	3.0611	3.0464	2.4938	1.7525		2.4996	3.0649	2.5089	3.4008
H12	4.6898	3.4739	2.1697	1.0888	4.9585	5.5716	4.8489	3.7620	3.7556	2.4953	2.4996		1.7620	1.7613	5.8261
H13	4.1948	2.7817	2.1671	1.0900	4.9132	4.8315	4.3887	2.5742	3.1055	2.5107	3.0649	1.7620		1.7609	5.7925
H14	4.1887	2.7820	2.1640	1.0897	4.4513	4.8554	4.7184	3.1228	2.5643	3.0622	2.5089	1.7613	1.7609		5.4043
H15	1.9497	3.2094	3.7742	5.2102	0.9586	2.3443	2.3200	4.0395	3.4786	3.9880	3.4008	5.8261	5.7925	5.4043

picture of 1-Butanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.913	C1	C2	H8	108.374
C1	C2	H9	108.498	C1	O5	H15	108.582
C2	C1	O5	107.847	C2	C1	H6	109.457
C2	C1	H7	109.323	C2	C3	C4	111.998
C2	C3	H10	109.063	C2	C3	H11	109.015
C3	C2	H8	109.847	C3	C2	H9	109.766
C3	C4	H12	111.297	C3	C4	H13	111.011
C3	C4	H14	110.784	C4	C3	H10	109.692
C4	C3	H11	110.042	O5	C1	H6	111.228
O5	C1	H7	111.122	H6	C1	H7	107.845
H8	C2	H9	107.271	H10	C3	H11	106.891
H12	C4	H13	107.936	H12	C4	H14	107.895
H13	C4	H14	107.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C4H10O (1-Butanol)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (1-Butanol)