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 MP2/6-31G*

	hartrees
Energy at 0K	-232.847743
Energy at 298.15K	-232.858994
HF Energy	-232.143360
Nuclear repulsion energy	185.044269

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3561	22.22
2	A'	3193	3011	29.49
3	A'	3109	2931	35.95
4	A'	3103	2926	18.27
5	A'	3090	2914	19.35
6	A'	3047	2874	47.49
7	A'	1594	1503	2.48
8	A'	1573	1484	5.70
9	A'	1561	1472	1.12
10	A'	1555	1466	0.29
11	A'	1505	1419	9.37
12	A'	1472	1388	2.84
13	A'	1438	1356	2.34
14	A'	1347	1270	23.62
15	A'	1279	1206	44.66
16	A'	1153	1087	1.06
17	A'	1111	1048	2.19
18	A'	1100	1037	79.91
19	A'	1045	986	0.32
20	A'	938	885	14.31
21	A'	448	422	14.17
22	A'	406	383	0.10
23	A'	190	179	2.96
24	A"	3193	3011	42.38
25	A"	3167	2986	35.61
26	A"	3134	2955	6.69
27	A"	3090	2914	50.63
28	A"	1565	1476	7.00
29	A"	1365	1287	0.11
30	A"	1355	1278	1.34
31	A"	1290	1217	0.04
32	A"	1229	1158	2.21
33	A"	986	930	0.06
34	A"	841	793	1.55
35	A"	765	721	1.92
36	A"	296	279	132.07
37	A"	261	247	1.61
38	A"	120	113	1.55
39	A"	113	106	5.94

Unscaled Zero Point Vibrational Energy (zpe) 30901.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 29139.9 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 MP2/6-31G*

A	B	C
0.62133	0.06631	0.06272

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.350	0.000
C2	0.000	0.338	0.000
C3	-1.162	-0.650	0.000
C4	-2.517	0.049	0.000
O5	2.346	0.671	0.000
H6	1.439	-0.995	0.888
H7	1.439	-0.995	-0.888
H8	-0.057	0.988	0.881
H9	-0.057	0.988	-0.881
H10	-1.087	-1.302	0.879
H11	-1.087	-1.302	-0.879
H12	-3.337	-0.676	0.000
H13	-2.628	0.684	0.884
H14	-2.628	0.684	-0.884
H15	3.213	0.235	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5145	2.5290	3.8870	1.4267	1.1009	1.1009	2.1316	2.1316	2.7593	2.7593	4.6974	4.2032	4.2032	1.9533
C2	1.5145		1.5248	2.5336	2.3691	2.1528	2.1528	1.0961	1.0961	2.1548	2.1548	3.4871	2.7938	2.7938	3.2147
C3	2.5290	1.5248		1.5248	3.7479	2.7698	2.7698	2.1630	2.1630	1.0972	1.0972	2.1750	2.1700	2.1700	4.4635
C4	3.8870	2.5336	1.5248		4.9023	4.1868	4.1868	2.7766	2.7766	2.1551	2.1551	1.0938	1.0941	1.0941	5.7332
O5	1.4267	2.3691	3.7479	4.9023		2.0942	2.0942	2.5783	2.5783	4.0556	4.0556	5.8396	5.0511	5.0511	0.9712
H6	1.1009	2.1528	2.7698	4.1868	2.0942		1.7755	2.4839	3.0491	2.5444	3.0975	4.8680	4.3995	4.7429	2.3339
H7	1.1009	2.1528	2.7698	4.1868	2.0942	1.7755		3.0491	2.4839	3.0975	2.5444	4.8680	4.7429	4.3995	2.3339
H8	2.1316	1.0961	2.1630	2.7766	2.5783	2.4839	3.0491		1.7610	2.5113	3.0662	3.7814	2.5885	3.1327	3.4693
H9	2.1316	1.0961	2.1630	2.7766	2.5783	3.0491	2.4839	1.7610		3.0662	2.5113	3.7814	3.1327	2.5885	3.4693
H10	2.7593	2.1548	1.0972	2.1551	4.0556	2.5444	3.0975	2.5113	3.0662		1.7576	2.4956	2.5140	3.0705	4.6501
H11	2.7593	2.1548	1.0972	2.1551	4.0556	3.0975	2.5444	3.0662	2.5113	1.7576		2.4956	3.0705	2.5140	4.6501
H12	4.6974	3.4871	2.1750	1.0938	5.8396	4.8680	4.8680	3.7814	3.7814	2.4956	2.4956		1.7699	1.7699	6.6127
H13	4.2032	2.7938	2.1700	1.0941	5.0511	4.3995	4.7429	2.5885	3.1327	2.5140	3.0705	1.7699		1.7681	5.9242
H14	4.2032	2.7938	2.1700	1.0941	5.0511	4.7429	4.3995	3.1327	2.5885	3.0705	2.5140	1.7699	1.7681		5.9242
H15	1.9533	3.2147	4.4635	5.7332	0.9712	2.3339	2.3339	3.4693	3.4693	4.6501	4.6501	6.6127	5.9242	5.9242

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	112.630	C1	C2	H8	108.405
C1	C2	H9	108.405	C1	O5	H15	107.577
C2	C1	O5	107.278	C2	C1	H6	109.787
C2	C1	H7	109.787	C2	C3	C4	112.363
C2	C3	H10	109.451	C2	C3	H11	109.451
C3	C2	H8	110.160	C3	C2	H9	110.160
C3	C4	H12	111.257	C3	C4	H13	110.837
C3	C4	H14	110.837	C4	C3	H10	109.478
C4	C3	H11	109.478	O5	C1	H6	111.249
O5	C1	H7	111.249	H6	C1	H7	107.496
H8	C2	H9	106.890	H10	C3	H11	106.445
H12	C4	H13	107.987	H12	C4	H14	107.987
H13	C4	H14	107.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-232.848655
Energy at 298.15K	-232.860023
HF Energy	-232.143532
Nuclear repulsion energy	188.282364

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3558	25.32
2	A	3190	3009	33.26
3	A	3190	3008	48.04
4	A	3169	2988	3.78
5	A	3147	2967	20.56
6	A	3101	2924	71.42
7	A	3099	2922	26.51
8	A	3095	2919	16.74
9	A	3087	2911	18.27
10	A	3047	2874	56.44
11	A	1588	1498	3.89
12	A	1573	1484	5.02
13	A	1565	1476	6.96
14	A	1560	1471	1.07
15	A	1542	1454	3.17
16	A	1496	1410	8.22
17	A	1472	1388	2.12
18	A	1455	1372	1.09
19	A	1375	1297	5.19
20	A	1369	1291	1.83
21	A	1341	1265	27.65
22	A	1289	1216	0.31
23	A	1276	1204	34.81
24	A	1200	1132	6.05
25	A	1159	1093	3.06
26	A	1126	1062	48.23
27	A	1086	1025	22.68
28	A	1010	953	5.06
29	A	1001	944	2.88
30	A	886	835	6.32
31	A	869	820	3.96
32	A	767	723	1.03
33	A	523	494	10.82
34	A	355	335	3.27
35	A	310	292	85.35
36	A	261	246	17.17
37	A	249	235	31.62
38	A	154	145	7.17
39	A	91	86	0.62

Unscaled Zero Point Vibrational Energy (zpe) 30923.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 29160.3 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 MP2/6-31G*

A	B	C
0.41394	0.08019	0.07373

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.439	0.523	0.226
C2	0.004	0.708	-0.227
C3	-0.943	-0.340	0.350
C4	-2.380	-0.148	-0.127
O5	1.879	-0.743	-0.255
H6	2.059	1.343	-0.168
H7	1.483	0.572	1.326
H8	-0.326	1.714	0.064
H9	-0.018	0.664	-1.323
H10	-0.908	-0.289	1.446
H11	-0.583	-1.334	0.068
H12	-3.043	-0.908	0.297
H13	-2.764	0.835	0.165
H14	-2.441	-0.220	-1.218
H15	2.783	-0.891	0.059

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5159	2.5360	3.8937	1.4240	1.1012	1.1018	2.1354	2.1313	2.7672	2.7499	4.7055	4.2149	4.2063	1.9581
C2	1.5159		1.5254	2.5355	2.3706	2.1517	2.1488	1.0981	1.0967	2.1508	2.1452	3.4891	2.7988	2.7971	3.2190
C3	2.5360	1.5254		1.5266	2.9135	3.4801	2.7691	2.1632	2.1583	1.0977	1.0942	2.1766	2.1748	2.1718	3.7777
C4	3.8937	2.5355	1.5266		4.3020	4.6834	4.1898	2.7793	2.7689	2.1587	2.1617	1.0943	1.0950	1.0947	5.2199
O5	1.4240	2.3706	2.9135	4.3020		2.0959	2.0941	3.3165	2.5919	3.2964	2.5522	4.9553	4.9213	4.4565	0.9691
H6	1.1012	2.1517	3.4801	4.6834	2.0959		1.7771	2.4250	2.4721	3.7517	3.7689	5.5963	4.8614	4.8786	2.3596
H7	1.1018	2.1488	2.7691	4.1898	2.0941	1.7771		2.4839	3.0460	2.5446	3.0796	4.8718	4.4106	4.7432	2.3312
H8	2.1354	1.0981	2.1632	2.7793	3.3165	2.4250	2.4839		1.7663	2.5024	3.0588	3.7834	2.5937	3.1399	4.0563
H9	2.1313	1.0967	2.1583	2.7689	2.5919	2.4721	3.0460	1.7663		3.0602	2.4989	3.7743	3.1276	2.5813	3.4897
H10	2.7672	2.1508	1.0977	2.1587	3.2964	3.7517	2.5446	2.5024	3.0602		1.7593	2.5017	2.5190	3.0738	3.9889
H11	2.7499	2.1452	1.0942	2.1617	2.5522	3.7689	3.0796	3.0588	2.4989	1.7593		2.5069	3.0770	2.5190	3.3954
H12	4.7055	3.4891	2.1766	1.0943	4.9553	5.5963	4.8718	3.7834	3.7743	2.5017	2.5069		1.7702	1.7696	5.8311
H13	4.2149	2.7988	2.1748	1.0950	4.9213	4.8614	4.4106	2.5937	3.1276	2.5190	3.0770	1.7702		1.7694	5.8104
H14	4.2063	2.7971	2.1718	1.0947	4.4565	4.8786	4.7432	3.1399	2.5813	3.0738	2.5190	1.7696	1.7694		5.4200
H15	1.9581	3.2190	3.7777	5.2199	0.9691	2.3596	2.3312	4.0563	3.4897	3.9889	3.3954	5.8311	5.8104	5.4200

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	112.994	C1	C2	H8	108.498
C1	C2	H9	108.261	C1	O5	H15	108.318
C2	C1	O5	107.441	C2	C1	H6	109.582
C2	C1	H7	109.323	C2	C3	C4	112.357
C2	C3	H10	109.068	C2	C3	H11	108.829
C3	C2	H8	110.014	C3	C2	H9	109.712
C3	C4	H12	111.229	C3	C4	H13	111.043
C3	C4	H14	110.821	C4	C3	H10	109.608
C4	C3	H11	110.050	O5	C1	H6	111.555
O5	C1	H7	111.377	H6	C1	H7	107.547
H8	C2	H9	107.178	H10	C3	H11	106.765
H12	C4	H13	107.911	H12	C4	H14	107.880
H13	C4	H14	107.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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