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 B97D3/6-31+G**

	hartrees
Energy at 0K	-233.545434
Energy at 298.15K	-233.556429
HF Energy	-233.545434
Nuclear repulsion energy	183.854427

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3695	15.83
2	A'	3058	3005	48.60
3	A'	2985	2934	64.31
4	A'	2979	2928	29.41
5	A'	2965	2914	37.18
6	A'	2918	2868	67.62
7	A'	1497	1471	2.60
8	A'	1484	1459	6.74
9	A'	1472	1447	0.66
10	A'	1467	1442	0.13
11	A'	1418	1394	11.13
12	A'	1389	1365	2.65
13	A'	1365	1341	2.34
14	A'	1287	1265	11.53
15	A'	1217	1197	39.38
16	A'	1090	1072	0.51
17	A'	1042	1024	0.15
18	A'	1022	1004	106.38
19	A'	977	960	2.20
20	A'	890	875	15.35
21	A'	433	425	14.24
22	A'	391	384	0.22
23	A'	183	180	2.64
24	A"	3055	3002	79.34
25	A"	3034	2982	40.28
26	A"	2996	2945	8.27
27	A"	2951	2900	52.58
28	A"	1478	1452	8.26
29	A"	1305	1283	0.03
30	A"	1293	1271	1.70
31	A"	1225	1204	0.02
32	A"	1160	1140	1.43
33	A"	941	925	0.02
34	A"	804	790	1.01
35	A"	734	722	1.77
36	A"	261	257	118.60
37	A"	246	241	7.55
38	A"	109	107	0.32
39	A"	99	97	7.19

Unscaled Zero Point Vibrational Energy (zpe) 29488.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 28981.6 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 B97D3/6-31+G**

A	B	C
0.62043	0.06516	0.06170

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.356	0.000
C2	0.000	0.344	0.000
C3	-1.178	-0.642	0.000
C4	-2.542	0.063	0.000
O5	2.383	0.650	0.000
H6	1.443	-1.002	0.893
H7	1.443	-1.002	-0.893
H8	-0.058	0.999	0.884
H9	-0.058	0.999	-0.884
H10	-1.106	-1.300	0.882
H11	-1.106	-1.300	-0.882
H12	-3.368	-0.662	0.000
H13	-2.655	0.703	0.887
H14	-2.655	0.703	-0.887
H15	3.244	0.207	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5254	2.5493	3.9196	1.4375	1.1061	1.1061	2.1482	2.1482	2.7796	2.7796	4.7333	4.2416	4.2416	1.9705
C2	1.5254		1.5362	2.5573	2.4021	2.1664	2.1664	1.1013	1.1013	2.1689	2.1689	3.5151	2.8223	2.8223	3.2467
C3	2.5493	1.5362		1.5354	3.7876	2.7924	2.7924	2.1742	2.1742	1.1027	1.1027	2.1903	2.1860	2.1860	4.5024
C4	3.9196	2.5573	1.5354		4.9593	4.2206	4.2206	2.7973	2.7973	2.1675	2.1675	1.0991	1.0999	1.0999	5.7875
O5	1.4375	2.4021	3.7876	4.9593		2.0998	2.0998	2.6193	2.6193	4.0925	4.0925	5.8984	5.1155	5.1155	0.9685
H6	1.1061	2.1664	2.7924	4.2206	2.0998		1.7867	2.5019	3.0687	2.5664	3.1205	4.9054	4.4388	4.7827	2.3456
H7	1.1061	2.1664	2.7924	4.2206	2.0998	1.7867		3.0687	2.5019	3.1205	2.5664	4.9054	4.7827	4.4388	2.3456
H8	2.1482	1.1013	2.1742	2.7973	2.6193	2.5019	3.0687		1.7670	2.5267	3.0823	3.8071	2.6136	3.1571	3.5089
H9	2.1482	1.1013	2.1742	2.7973	2.6193	3.0687	2.5019	1.7670		3.0823	2.5267	3.8071	3.1571	2.6136	3.5089
H10	2.7796	2.1689	1.1027	2.1675	4.0925	2.5664	3.1205	2.5267	3.0823		1.7636	2.5106	2.5323	3.0891	4.6870
H11	2.7796	2.1689	1.1027	2.1675	4.0925	3.1205	2.5664	3.0823	2.5267	1.7636		2.5106	3.0891	2.5323	4.6870
H12	4.7333	3.5151	2.1903	1.0991	5.8984	4.9054	4.9054	3.8071	3.8071	2.5106	2.5106		1.7772	1.7772	6.6687
H13	4.2416	2.8223	2.1860	1.0999	5.1155	4.4388	4.7827	2.6136	3.1571	2.5323	3.0891	1.7772		1.7750	5.9858
H14	4.2416	2.8223	2.1860	1.0999	5.1155	4.7827	4.4388	3.1571	2.6136	3.0891	2.5323	1.7772	1.7750		5.9858
H15	1.9705	3.2467	4.5024	5.7875	0.9685	2.3456	2.3456	3.5089	3.5089	4.6870	4.6870	6.6687	5.9858	5.9858

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	112.818	C1	C2	H8	108.622
C1	C2	H9	108.622	C1	O5	H15	108.589
C2	C1	O5	108.249	C2	C1	H6	109.744
C2	C1	H7	109.744	C2	C3	C4	112.752
C2	C3	H10	109.454	C2	C3	H11	109.454
C3	C2	H8	109.957	C3	C2	H9	109.957
C3	C4	H12	111.383	C3	C4	H13	111.046
C3	C4	H14	111.046	C4	C3	H10	109.388
C4	C3	H11	109.388	O5	C1	H6	110.704
O5	C1	H7	110.704	H6	C1	H7	107.692
H8	C2	H9	106.663	H10	C3	H11	106.192
H12	C4	H13	107.814	H12	C4	H14	107.814
H13	C4	H14	107.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	C	-0.235
3	C	-0.177
4	C	-0.563
5	O	-0.514
6	H	0.128
7	H	0.128
8	H	0.157
9	H	0.157
10	H	0.144
11	H	0.144
12	H	0.151
13	H	0.153
14	H	0.153
15	H	0.343

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.111	-1.681	0.000	1.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.254	-3.973	0.000
y	-3.973	-35.665	0.000
z	0.000	0.000	-33.649

Traceless
	x	y	z
x	4.403	-3.973	0.000
y	-3.973	-3.713	0.000
z	0.000	0.000	-0.689

Polar
3z²-r²	-1.379
x²-y²	5.411
xy	-3.973
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.576	0.092	0.000
y	0.092	7.833	0.000
z	0.000	0.000	7.176

<r²> (average value of r²) Å²

<r²>	189.326
(<r²>)^1/2	13.760

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-233.545561
Energy at 298.15K	-233.556662
HF Energy	-233.545561
Nuclear repulsion energy	186.657491

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3700	19.83
2	A	3056	3003	53.14
3	A	3054	3002	82.99
4	A	3032	2980	1.45
5	A	3014	2962	32.46
6	A	2978	2926	88.05
7	A	2974	2923	44.66
8	A	2970	2919	17.23
9	A	2955	2904	38.15
10	A	2921	2870	80.20
11	A	1490	1464	5.38
12	A	1485	1459	5.41
13	A	1478	1453	8.10
14	A	1472	1446	1.21
15	A	1451	1426	3.90
16	A	1411	1386	7.90
17	A	1390	1366	2.42
18	A	1375	1351	0.90
19	A	1312	1290	2.66
20	A	1304	1282	3.75
21	A	1276	1254	22.37
22	A	1229	1208	2.44
23	A	1210	1189	26.23
24	A	1134	1115	3.28
25	A	1096	1077	0.98
26	A	1050	1032	48.32
27	A	1013	996	37.28
28	A	959	943	4.84
29	A	944	928	9.58
30	A	837	823	12.67
31	A	821	807	1.77
32	A	734	721	1.03
33	A	501	492	10.68
34	A	341	335	2.73
35	A	280	275	57.53
36	A	246	242	10.79
37	A	231	227	61.37
38	A	137	134	7.14
39	A	85	84	0.84

Unscaled Zero Point Vibrational Energy (zpe) 29504.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 28996.9 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 B97D3/6-31+G**

A	B	C
0.41592	0.07761	0.07178

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.443	0.525	0.234
C2	-0.000	0.694	-0.230
C3	-0.970	-0.344	0.355
C4	-2.412	-0.147	-0.133
O5	1.939	-0.733	-0.260
H6	2.060	1.358	-0.149
H7	1.486	0.548	1.339
H8	-0.330	1.709	0.049
H9	-0.022	0.646	-1.331
H10	-0.939	-0.284	1.456
H11	-0.618	-1.351	0.088
H12	-3.089	-0.896	0.301
H13	-2.793	0.849	0.142
H14	-2.474	-0.234	-1.228
H15	2.845	-0.851	0.060

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5259	2.5680	3.9307	1.4399	1.1050	1.1064	2.1397	2.1477	2.7972	2.7914	4.7504	4.2499	4.2491	1.9721
C2	1.5259		1.5364	2.5559	2.4078	2.1664	2.1668	1.1030	1.1019	2.1635	2.1599	3.5143	2.8219	2.8236	3.2507
C3	2.5680	1.5364		1.5349	2.9984	3.5119	2.7925	2.1722	2.1727	1.1030	1.0990	2.1903	2.1890	2.1855	3.8595
C4	3.9307	2.5559	1.5349		4.3920	4.7187	4.2243	2.7952	2.7885	2.1702	2.1715	1.0991	1.1007	1.1002	5.3073
O5	1.4399	2.4078	2.9984	4.3920		2.0979	2.0991	3.3472	2.6258	3.3810	2.6539	5.0615	5.0055	4.5445	0.9683
H6	1.1050	2.1664	3.5119	4.7187	2.0979		1.7890	2.4233	2.4983	3.7773	3.8172	5.6389	4.8887	4.9248	2.3542
H7	1.1064	2.1668	2.7925	4.2243	2.0991	1.7890		2.5115	3.0686	2.5669	3.0986	4.9086	4.4536	4.7833	2.3326
H8	2.1397	1.1030	2.1722	2.7952	3.3472	2.4233	2.5115		1.7689	2.5140	3.0735	3.8032	2.6112	3.1627	4.0781
H9	2.1477	1.1019	2.1727	2.7885	2.6258	2.4983	3.0686	1.7689		3.0776	2.5216	3.8008	3.1447	2.6065	3.5212
H10	2.7972	2.1635	1.1030	2.1702	3.3810	3.7773	2.5669	2.5140	3.0776		1.7639	2.5156	2.5384	3.0913	4.0729
H11	2.7914	2.1599	1.0990	2.1715	2.6539	3.8172	3.0986	3.0735	2.5216	1.7639		2.5208	3.0935	2.5337	3.4991
H12	4.7504	3.5143	2.1903	1.0991	5.0615	5.6389	4.9086	3.8032	3.8008	2.5156	2.5208		1.7769	1.7759	5.9386
H13	4.2499	2.8219	2.1890	1.1007	5.0055	4.8887	4.4536	2.6112	3.1447	2.5384	3.0935	1.7769		1.7753	5.8892
H14	4.2491	2.8236	2.1855	1.1002	4.5445	4.9248	4.7833	3.1627	2.6065	3.0913	2.5337	1.7759	1.7753		5.5066
H15	1.9721	3.2507	3.8595	5.3073	0.9683	2.3542	2.3326	4.0781	3.5212	4.0729	3.4991	5.9386	5.8892	5.5066

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	113.928	C1	C2	H8	108.041
C1	C2	H9	108.480	C1	O5	H15	109.612
C2	C1	O5	108.910	C2	C1	H6	109.291
C2	C1	H7	109.294	C2	C3	C4	112.708
C2	C3	H10	109.015	C2	C3	H11	108.980
C3	C2	H8	109.603	C3	C2	H9	109.733
C3	C4	H12	111.392	C3	C4	H13	111.263
C3	C4	H14	111.010	C4	C3	H10	109.549
C4	C3	H11	109.872	O5	C1	H6	110.890
O5	C1	H7	110.917	H6	C1	H7	107.507
H8	C2	H9	106.799	H10	C3	H11	106.522
H12	C4	H13	107.736	H12	C4	H14	107.683
H13	C4	H14	107.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.189
3	C	-0.159
4	C	-0.582
5	O	-0.518
6	H	0.127
7	H	0.126
8	H	0.142
9	H	0.159
10	H	0.138
11	H	0.174
12	H	0.152
13	H	0.147
14	H	0.153
15	H	0.344

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.849	0.977	0.957	1.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.010	0.621	2.069
y	0.621	-34.360	-0.581
z	2.069	-0.581	-34.209

Traceless
	x	y	z
x	5.275	0.621	2.069
y	0.621	-2.750	-0.581
z	2.069	-0.581	-2.525

Polar
3z²-r²	-5.050
x²-y²	5.350
xy	0.621
xz	2.069
yz	-0.581

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.417	0.061	0.143
y	0.061	7.790	-0.067
z	0.143	-0.067	7.473

<r²> (average value of r²) Å²

<r²>	171.583
(<r²>)^1/2	13.099

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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