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 BLYP/STO-3G

	hartrees
Energy at 0K	-191.753904
Energy at 298.15K	-191.762458
Nuclear repulsion energy	126.278775

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3218	58.21
2	A'	3372	3120	3.41
3	A'	3238	2996	5.03
4	A'	3209	2969	3.72
5	A'	3095	2863	22.64
6	A'	1655	1531	2.46
7	A'	1642	1519	1.13
8	A'	1622	1501	1.12
9	A'	1554	1438	4.83
10	A'	1528	1414	1.28
11	A'	1439	1331	1.79
12	A'	1328	1229	25.94
13	A'	1144	1059	1.60
14	A'	1077	996	4.91
15	A'	1059	980	7.25
16	A'	916	848	5.66
17	A'	426	394	3.05
18	A'	265	245	2.84
19	A"	3373	3120	6.61
20	A"	3339	3089	2.65
21	A"	3186	2947	29.13
22	A"	1647	1524	3.55
23	A"	1368	1266	0.33
24	A"	1307	1209	0.28
25	A"	1178	1090	1.16
26	A"	940	870	2.29
27	A"	786	727	2.55
28	A"	327	302	57.06
29	A"	221	205	0.79
30	A"	97	89	1.73

Unscaled Zero Point Vibrational Energy (zpe) 24907.0 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 23043.9 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 BLYP/STO-3G

A	B	C
0.82911	0.11925	0.11098

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.485	1.276	0.000
C2	0.000	0.769	0.000
C3	0.089	-0.805	0.000
O4	1.537	-1.167	0.000
H5	-1.515	2.384	0.000
H6	-2.023	0.913	0.899
H7	-2.023	0.913	-0.899
H8	0.530	1.157	0.897
H9	0.530	1.157	-0.897
H10	-0.447	-1.206	0.905
H11	-0.447	-1.206	-0.905
H12	1.472	-2.211	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5688	2.6094	3.8856	1.1086	1.1088	1.1088	2.2086	2.2086	2.8386	2.8386	4.5719
C2	1.5688		1.5766	2.4719	2.2143	2.2187	2.2187	1.1118	1.1118	2.2179	2.2179	3.3238
C3	2.6094	1.5766		1.4918	3.5700	2.8679	2.8679	2.2023	2.2023	1.1255	1.1255	1.9719
O4	3.8856	2.4719	1.4918		4.6822	4.2203	4.2203	2.6872	2.6872	2.1802	2.1802	1.0459
H5	1.1086	2.2143	3.5700	4.6822		1.7972	1.7972	2.5476	2.5476	3.8537	3.8537	5.4806
H6	1.1088	2.2187	2.8679	4.2203	1.7972		1.7974	2.5653	3.1311	2.6418	3.1987	4.7737
H7	1.1088	2.2187	2.8679	4.2203	1.7972	1.7974		3.1311	2.5653	3.1987	2.6418	4.7737
H8	2.2086	1.1118	2.2023	2.6872	2.5476	2.5653	3.1311		1.7932	2.5577	3.1283	3.6109
H9	2.2086	1.1118	2.2023	2.6872	2.5476	3.1311	2.5653	1.7932		3.1283	2.5577	3.6109
H10	2.8386	2.2179	1.1255	2.1802	3.8537	2.6418	3.1987	2.5577	3.1283		1.8094	2.3471
H11	2.8386	2.2179	1.1255	2.1802	3.8537	3.1987	2.6418	3.1283	2.5577	1.8094		2.3471
H12	4.5719	3.3238	1.9719	1.0459	5.4806	4.7737	4.7737	3.6109	3.6109	2.3471	2.3471

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	112.111	C1	C2	H8	109.782
C1	C2	H9	109.782	C2	C1	H5	110.404
C2	C1	H6	110.738	C2	C1	H7	110.738
C2	C3	O4	107.302	C2	C3	H10	109.197
C2	C3	H11	109.197	C3	C2	H8	108.776
C3	C2	H9	108.776	C3	O4	H12	100.501
O4	C3	H10	112.054	O4	C3	H11	112.054
H5	C1	H6	108.288	H5	C1	H7	108.288
H6	C1	H7	108.298	H8	C2	H9	107.494
H10	C3	H11	106.997

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	-0.129
3	C	-0.054
4	O	-0.223
5	H	0.073
6	H	0.070
7	H	0.070
8	H	0.073
9	H	0.073
10	H	0.055
11	H	0.055
12	H	0.150

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

	x	y	z	Total
	-0.954	-0.718	0.000	1.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.718	-0.327	0.000
y	-0.327	-21.091	0.000
z	0.000	0.000	-24.467

Traceless
	x	y	z
x	-3.939	-0.327	0.000
y	-0.327	4.501	0.000
z	0.000	0.000	-0.563

Polar
3z²-r²	-1.125
x²-y²	-5.627
xy	-0.327
xz	0.000
yz	0.000

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

	x	y	z
x	3.195	-0.526	0.000
y	-0.526	3.506	0.000
z	0.000	0.000	2.454

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-191.753937
Energy at 298.15K
HF Energy	-191.753937
Nuclear repulsion energy	128.690548

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 BLYP/STO-3G

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	3482	3222	58.18	58.38	0.30	0.46
2	A	3377	3124	3.24	14.95	0.74	0.85
3	A	3371	3119	5.07	27.61	0.72	0.84
4	A	3334	3085	2.99	41.27	0.75	0.86
5	A	3233	2991	7.47	33.52	0.13	0.24
6	A	3210	2969	3.16	48.41	0.01	0.02
7	A	3185	2947	28.14	38.55	0.74	0.85
8	A	3094	2863	24.12	44.38	0.12	0.22
9	A	1652	1528	2.47	7.92	0.74	0.85
10	A	1642	1519	2.43	9.68	0.75	0.85
11	A	1634	1512	4.35	16.18	0.75	0.86
12	A	1614	1494	0.34	21.89	0.75	0.85
13	A	1555	1439	5.70	4.01	0.61	0.76
14	A	1522	1409	0.26	6.49	0.74	0.85
15	A	1450	1341	8.80	1.69	0.75	0.86
16	A	1393	1289	14.74	18.56	0.75	0.86
17	A	1329	1229	8.19	7.37	0.73	0.84
18	A	1279	1183	1.53	12.88	0.70	0.83
19	A	1169	1082	0.95	3.92	0.53	0.69
20	A	1157	1070	1.46	1.51	0.67	0.80
21	A	1092	1011	8.04	5.05	0.71	0.83
22	A	1012	937	13.40	3.46	0.69	0.81
23	A	962	890	2.18	1.12	0.67	0.80
24	A	884	818	1.58	8.93	0.19	0.32
25	A	803	743	2.03	0.65	0.41	0.59
26	A	459	424	3.00	0.28	0.65	0.79
27	A	333	309	36.91	5.79	0.75	0.86
28	A	284	262	21.69	3.42	0.72	0.84
29	A	195	180	1.36	0.09	0.69	0.81
30	A	113	105	2.69	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24909.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 23046.3 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 BLYP/STO-3G

A	B	C
0.44657	0.16257	0.13660

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.569	-0.538	0.144
C2	-0.666	0.662	-0.306
C3	0.789	0.573	0.296
O4	1.414	-0.675	-0.228
H5	-2.565	-0.479	-0.340
H6	-1.712	-0.530	1.244
H7	-1.093	-1.498	-0.140
H8	-0.591	0.676	-1.415
H9	-1.123	1.624	0.013
H10	0.727	0.573	1.420
H11	1.367	1.491	-0.004
H12	2.346	-0.635	0.245

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5677	2.6105	3.0094	1.1087	1.1087	1.1084	2.2048	2.2115	2.8514	3.5717	3.9168
C2	1.5677		1.5769	2.4742	2.2156	2.2175	2.2078	1.1120	1.1124	2.2194	2.2161	3.3246
C3	2.6105	1.5769		1.4913	3.5716	2.8928	2.8314	2.2009	2.2007	1.1254	1.1259	1.9706
O4	3.0094	2.4742	1.4913		3.9853	3.4586	2.6399	2.6937	3.4333	2.1788	2.1784	1.0455
H5	1.1087	2.2156	3.5716	3.9853		1.7988	1.8011	2.5272	2.5742	3.8776	4.4105	4.9473
H6	1.1087	2.2175	2.8928	3.4586	1.7988		1.7981	3.1275	2.5501	2.6825	3.8887	4.1799
H7	1.1084	2.2078	2.8314	2.6399	1.8011	1.7981		2.5697	3.1260	3.1671	3.8731	3.5657
H8	2.2048	1.1120	2.2009	2.6937	2.5272	3.1275	2.5697		1.7955	3.1283	2.5478	3.6191
H9	2.2115	1.1124	2.2007	3.4333	2.5742	2.5501	3.1260	1.7955		2.5511	2.4942	4.1462
H10	2.8514	2.2194	1.1254	2.1788	3.8776	2.6825	3.1671	3.1283	2.5511		1.8110	2.3363
H11	3.5717	2.2161	1.1259	2.1784	4.4105	3.8887	3.8731	2.5478	2.4942	1.8110		2.3531
H12	3.9168	3.3246	1.9706	1.0455	4.9473	4.1799	3.5657	3.6191	4.1462	2.3363	2.3531

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	112.228	C1	C2	H8	109.554
C1	C2	H9	110.052	C2	C1	H5	110.581
C2	C1	H6	110.725	C2	C1	H7	109.994
C2	C3	O4	107.460	C2	C3	H10	109.294
C2	C3	H11	109.017	C3	C2	H8	108.640
C3	C2	H9	108.603	C3	O4	H12	100.465
O4	C3	H10	111.990	O4	C3	H11	111.927
H5	C1	H6	108.430	H5	C1	H7	108.658
H6	C1	H7	108.388	H8	C2	H9	107.644
H10	C3	H11	107.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.128
3	C	-0.054
4	O	-0.224
5	H	0.070
6	H	0.068
7	H	0.079
8	H	0.072
9	H	0.068
10	H	0.055
11	H	0.056
12	H	0.151

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

	x	y	z	Total
	0.500	0.766	0.745	1.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.779	0.267	1.462
y	0.267	-24.982	-0.373
z	1.462	-0.373	-24.497

Traceless
	x	y	z
x	2.961	0.267	1.462
y	0.267	-1.843	-0.373
z	1.462	-0.373	-1.117

Polar
3z²-r²	-2.235
x²-y²	3.203
xy	0.267
xz	1.462
yz	-0.373

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

	x	y	z
x	3.585	-0.223	0.161
y	-0.223	2.909	0.080
z	0.161	0.080	2.595

<r²> (average value of r²) Å²

<r²>	98.386
(<r²>)^1/2	9.919

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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