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 B3LYP/6-311G*

	hartrees
Energy at 0K	-194.396707
Energy at 298.15K	-194.405644
Nuclear repulsion energy	130.248330

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3665	7.48
2	A'	3095	2991	44.69
3	A'	3037	2935	38.12
4	A'	3026	2924	29.77
5	A'	2961	2862	69.92
6	A'	1543	1491	4.20
7	A'	1525	1474	5.60
8	A'	1509	1458	0.86
9	A'	1475	1425	2.06
10	A'	1428	1379	2.36
11	A'	1362	1316	9.95
12	A'	1273	1230	63.33
13	A'	1102	1065	1.45
14	A'	1068	1032	82.06
15	A'	1039	1004	20.48
16	A'	890	860	6.70
17	A'	458	443	11.40
18	A'	275	266	4.60
19	A"	3089	2985	93.63
20	A"	3063	2960	1.45
21	A"	2984	2884	64.53
22	A"	1520	1469	8.99
23	A"	1333	1289	0.12
24	A"	1278	1235	0.03
25	A"	1192	1152	1.55
26	A"	910	879	3.16
27	A"	773	747	0.76
28	A"	296	286	136.56
29	A"	232	224	2.31
30	A"	126	122	4.90

Unscaled Zero Point Vibrational Energy (zpe) 23828.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23025.4 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 B3LYP/6-311G*

A	B	C
0.88940	0.12641	0.11798

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	1.242	0.000
C2	0.000	0.737	0.000
C3	0.093	-0.780	0.000
O4	1.473	-1.136	0.000
H5	-1.479	2.335	0.000
H6	-1.992	0.898	0.883
H7	-1.992	0.898	-0.883
H8	0.537	1.113	0.877
H9	0.537	1.113	-0.877
H10	-0.417	-1.185	0.888
H11	-0.417	-1.185	-0.888
H12	1.542	-2.096	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5298	2.5403	3.7631	1.0927	1.0946	1.0946	2.1697	2.1697	2.7816	2.7816	4.4786
C2	1.5298		1.5195	2.3820	2.1773	2.1843	2.1843	1.0949	1.0949	2.1577	2.1577	3.2250
C3	2.5403	1.5195		1.4244	3.4890	2.8179	2.8179	2.1330	2.1330	1.1010	1.1010	1.9569
O4	3.7631	2.3820	1.4244		4.5557	4.1127	4.1127	2.5889	2.5889	2.0881	2.0881	0.9629
H5	1.0927	2.1773	3.4890	4.5557		1.7627	1.7627	2.5146	2.5146	3.7824	3.7824	5.3623
H6	1.0946	2.1843	2.8179	4.1127	1.7627		1.7655	2.5373	3.0878	2.6113	3.1548	4.7143
H7	1.0946	2.1843	2.8179	4.1127	1.7627	1.7655		3.0878	2.5373	3.1548	2.6113	4.7143
H8	2.1697	1.0949	2.1330	2.5889	2.5146	2.5373	3.0878		1.7540	2.4885	3.0506	3.4754
H9	2.1697	1.0949	2.1330	2.5889	2.5146	3.0878	2.5373	1.7540		3.0506	2.4885	3.4754
H10	2.7816	2.1577	1.1010	2.0881	3.7824	2.6113	3.1548	2.4885	3.0506		1.7751	2.3350
H11	2.7816	2.1577	1.1010	2.0881	3.7824	3.1548	2.6113	3.0506	2.4885	1.7751		2.3350
H12	4.4786	3.2250	1.9569	0.9629	5.3623	4.7143	4.7143	3.4754	3.4754	2.3350	2.3350

picture of 1-Propanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.836	C1	C2	H8	110.413
C1	C2	H9	110.413	C2	C1	H5	111.154
C2	C1	H6	111.598	C2	C1	H7	111.598
C2	C3	O4	107.981	C2	C3	H10	109.818
C2	C3	H11	109.818	C3	C2	H8	108.250
C3	C2	H9	108.250	C3	O4	H12	108.562
O4	C3	H10	110.899	O4	C3	H11	110.899
H5	C1	H6	107.386	H5	C1	H7	107.386
H6	C1	H7	107.493	H8	C2	H9	106.440
H10	C3	H11	107.430

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.624
2	C	-0.415
3	C	-0.153
4	O	-0.569
5	H	0.213
6	H	0.202
7	H	0.202
8	H	0.208
9	H	0.208
10	H	0.174
11	H	0.174
12	H	0.381

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

	x	y	z	Total
	-1.127	-1.115	0.000	1.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.925	-1.119	0.000
y	-1.119	-21.881	0.000
z	0.000	0.000	-26.849

Traceless
	x	y	z
x	-5.559	-1.119	0.000
y	-1.119	6.505	0.000
z	0.000	0.000	-0.946

Polar
3z²-r²	-1.892
x²-y²	-8.043
xy	-1.119
xz	0.000
yz	0.000

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

	x	y	z
x	6.070	-0.533	0.000
y	-0.533	6.270	0.000
z	0.000	0.000	5.204

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-194.397088
Energy at 298.15K
HF Energy	-194.397088
Nuclear repulsion energy	132.495938

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3795	3668	9.33	119.05	0.32	0.49
2	A	3116	3011	32.96	41.86	0.73	0.84
3	A	3086	2982	65.36	64.10	0.56	0.72
4	A	3057	2954	30.14	92.47	0.71	0.83
5	A	3029	2927	12.19	212.40	0.02	0.04
6	A	3027	2925	74.36	37.27	0.52	0.69
7	A	2991	2890	61.72	100.22	0.75	0.85
8	A	2964	2864	74.49	112.63	0.13	0.23
9	A	1539	1487	2.51	5.40	0.69	0.81
10	A	1529	1477	8.42	6.88	0.75	0.86
11	A	1514	1463	8.98	16.04	0.75	0.86
12	A	1492	1442	3.32	13.40	0.74	0.85
13	A	1468	1418	2.98	2.40	0.23	0.38
14	A	1423	1376	4.92	1.47	0.71	0.83
15	A	1392	1345	0.90	1.35	0.72	0.84
16	A	1340	1295	24.06	12.55	0.74	0.85
17	A	1280	1237	0.39	7.77	0.75	0.86
18	A	1260	1218	45.86	4.41	0.56	0.72
19	A	1167	1128	6.01	0.82	0.26	0.41
20	A	1121	1083	4.83	3.79	0.64	0.78
21	A	1069	1033	49.75	2.60	0.67	0.80
22	A	989	956	46.47	4.30	0.75	0.86
23	A	934	902	2.80	0.49	0.74	0.85
24	A	866	837	2.24	9.23	0.17	0.29
25	A	779	752	0.89	0.58	0.60	0.75
26	A	480	464	9.44	0.26	0.42	0.59
27	A	332	321	15.61	0.53	0.54	0.70
28	A	272	263	122.30	4.10	0.73	0.85
29	A	226	218	2.34	0.06	0.53	0.69
30	A	149	144	6.97	0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23842.5 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23039.0 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 B3LYP/6-311G*

A	B	C
0.47914	0.17044	0.14386

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.543	-0.515	0.128
C2	-0.633	0.643	-0.287
C3	0.770	0.546	0.292
O4	1.382	-0.638	-0.217
H5	-2.529	-0.429	-0.334
H6	-1.687	-0.536	1.214
H7	-1.110	-1.471	-0.169
H8	-0.549	0.678	-1.379
H9	-1.068	1.599	0.025
H10	0.719	0.517	1.391
H11	1.352	1.435	0.008
H12	2.250	-0.734	0.187

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5297	2.5496	2.9469	1.0934	1.0952	1.0911	2.1643	2.1692	2.7885	3.4921	3.7993
C2	1.5297		1.5209	2.3879	2.1791	2.1802	2.1702	1.0956	1.0965	2.1593	2.1575	3.2297
C3	2.5496	1.5209		1.4263	3.4972	2.8384	2.7955	2.1329	2.1353	1.1012	1.0999	1.9595
O4	2.9469	2.3879	1.4263		3.9183	3.3870	2.6273	2.6093	3.3262	2.0880	2.0856	0.9627
H5	1.0934	2.1791	3.4972	3.9183		1.7658	1.7690	2.4984	2.5258	3.7984	4.3195	4.8175
H6	1.0952	2.1802	2.8384	3.3870	1.7658		1.7662	3.0811	2.5211	2.6323	3.8173	4.0732
H7	1.0911	2.1702	2.7955	2.6273	1.7690	1.7662		2.5299	3.0769	3.1197	3.8129	3.4579
H8	2.1643	1.0956	2.1329	2.6093	2.4984	3.0811	2.5299		1.7576	3.0513	2.4719	3.5044
H9	2.1692	1.0965	2.1353	3.3262	2.5258	2.5211	3.0769	1.7576		2.4968	2.4255	4.0596
H10	2.7885	2.1593	1.1012	2.0880	3.7984	2.6323	3.1197	3.0513	2.4968		1.7767	2.3150
H11	3.4921	2.1575	1.0999	2.0856	4.3195	3.8173	3.8129	2.4719	2.4255	1.7767		2.3548
H12	3.7993	3.2297	1.9595	0.9627	4.8175	4.0732	3.4579	3.5044	4.0596	2.3150	2.3548

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.390	C1	C2	H8	109.951
C1	C2	H9	110.288	C2	C1	H5	111.259
C2	C1	H6	111.245	C2	C1	H7	110.685
C2	C3	O4	108.192	C2	C3	H10	109.844
C2	C3	H11	109.777	C3	C2	H8	108.107
C3	C2	H9	108.247	C3	O4	H12	108.659
O4	C3	H10	110.748	O4	C3	H11	110.633
H5	C1	H6	107.581	H5	C1	H7	108.150
H6	C1	H7	107.771	H8	C2	H9	106.605
H10	C3	H11	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.613
2	C	-0.413
3	C	-0.170
4	O	-0.570
5	H	0.204
6	H	0.194
7	H	0.225
8	H	0.208
9	H	0.194
10	H	0.174
11	H	0.184
12	H	0.383

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

	x	y	z	Total
	0.866	0.926	1.050	1.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.864	-0.303	2.078
y	-0.303	-27.469	-0.610
z	2.078	-0.610	-27.114

Traceless
	x	y	z
x	4.427	-0.303	2.078
y	-0.303	-2.480	-0.610
z	2.078	-0.610	-1.948

Polar
3z²-r²	-3.895
x²-y²	4.605
xy	-0.303
xz	2.078
yz	-0.610

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

	x	y	z
x	6.414	0.042	0.151
y	0.042	5.703	0.004
z	0.151	0.004	5.397

<r²> (average value of r²) Å²

<r²>	95.555
(<r²>)^1/2	9.775

All results from a given calculation for C₃H₇OH (1-Propanol)

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)