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/6-31G**

	hartrees
Energy at 0K	-194.260066
Energy at 298.15K	-194.268862
Nuclear repulsion energy	129.050678

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3635	3.57
2	A'	3037	3014	37.22
3	A'	2969	2946	43.53
4	A'	2964	2941	16.28
5	A'	2875	2853	67.58
6	A'	1505	1494	4.28
7	A'	1486	1475	2.80
8	A'	1472	1460	0.85
9	A'	1425	1414	6.37
10	A'	1387	1376	0.54
11	A'	1318	1308	4.71
12	A'	1231	1222	52.76
13	A'	1069	1060	1.58
14	A'	1019	1011	54.29
15	A'	998	990	43.16
16	A'	862	855	5.68
17	A'	442	438	9.82
18	A'	266	264	3.61
19	A"	3029	3005	72.97
20	A"	3001	2978	6.90
21	A"	2897	2875	70.82
22	A"	1479	1467	4.97
23	A"	1287	1277	0.27
24	A"	1234	1225	0.00
25	A"	1157	1148	1.03
26	A"	883	876	2.64
27	A"	755	749	0.85
28	A"	270	268	107.80
29	A"	229	227	2.81
30	A"	122	122	4.70

Unscaled Zero Point Vibrational Energy (zpe) 23164.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 22986.2 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/6-31G**

A	B	C
0.87227	0.12416	0.11583

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	1.254	0.000
C2	0.000	0.744	0.000
C3	0.094	-0.788	0.000
O4	1.489	-1.146	0.000
H5	-1.488	2.355	0.000
H6	-2.006	0.906	0.890
H7	-2.006	0.906	-0.890
H8	0.539	1.124	0.884
H9	0.539	1.124	-0.884
H10	-0.428	-1.193	0.893
H11	-0.428	-1.193	-0.893
H12	1.536	-2.122	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5422	2.5630	3.7988	1.1012	1.1030	1.1030	2.1857	2.1857	2.8006	2.8006	4.5106
C2	1.5422		1.5341	2.4060	2.1935	2.2003	2.2003	1.1037	1.1037	2.1755	2.1755	3.2511
C3	2.5630	1.5341		1.4403	3.5184	2.8402	2.8402	2.1532	2.1532	1.1112	1.1112	1.9646
O4	3.7988	2.4060	1.4403		4.5960	4.1490	4.1490	2.6154	2.6154	2.1154	2.1154	0.9765
H5	1.1012	2.1935	3.5184	4.5960		1.7779	1.7779	2.5314	2.5314	3.8095	3.8095	5.4026
H6	1.1030	2.2003	2.8402	4.1490	1.7779		1.7795	2.5547	3.1103	2.6256	3.1737	4.7434
H7	1.1030	2.2003	2.8402	4.1490	1.7779	1.7795		3.1103	2.5547	3.1737	2.6256	4.7434
H8	2.1857	1.1037	2.1532	2.6154	2.5314	2.5547	3.1103		1.7688	2.5116	3.0769	3.5090
H9	2.1857	1.1037	2.1532	2.6154	2.5314	3.1103	2.5547	1.7688		3.0769	2.5116	3.5090
H10	2.8006	2.1755	1.1112	2.1154	3.8095	2.6256	3.1737	2.5116	3.0769		1.7862	2.3490
H11	2.8006	2.1755	1.1112	2.1154	3.8095	3.1737	2.6256	3.0769	2.5116	1.7862		2.3490
H12	4.5106	3.2511	1.9646	0.9765	5.4026	4.7434	4.7434	3.5090	3.5090	2.3490	2.3490

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	112.847	C1	C2	H8	110.297
C1	C2	H9	110.297	C2	C1	H5	111.063
C2	C1	H6	111.489	C2	C1	H7	111.489
C2	C3	O4	107.933	C2	C3	H10	109.615
C2	C3	H11	109.615	C3	C2	H8	108.327
C3	C2	H9	108.327	C3	O4	H12	107.199
O4	C3	H10	111.350	O4	C3	H11	111.350
H5	C1	H6	107.530	H5	C1	H7	107.530
H6	C1	H7	107.535	H8	C2	H9	106.517
H10	C3	H11	106.971

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.291
2	C	-0.145
3	C	0.069
4	O	-0.508
5	H	0.094
6	H	0.091
7	H	0.091
8	H	0.092
9	H	0.092
10	H	0.063
11	H	0.063
12	H	0.288

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

	x	y	z	Total
	-1.032	-0.942	0.000	1.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.993	-1.077	0.000
y	-1.077	-21.800	0.000
z	0.000	0.000	-26.592

Traceless
	x	y	z
x	-4.797	-1.077	0.000
y	-1.077	5.992	0.000
z	0.000	0.000	-1.195

Polar
3z²-r²	-2.390
x²-y²	-7.193
xy	-1.077
xz	0.000
yz	0.000

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

	x	y	z
x	5.933	-0.616	0.000
y	-0.616	6.192	0.000
z	0.000	0.000	5.061

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-194.260304
Energy at 298.15K
HF Energy	-194.260304
Nuclear repulsion energy	131.254219

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/6-31G**

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	3666	3638	4.88	131.25	0.31	0.47
2	A	3057	3034	28.13	39.57	0.74	0.85
3	A	3029	3006	51.87	59.68	0.59	0.74
4	A	2994	2971	27.82	82.18	0.72	0.84
5	A	2967	2945	27.01	111.51	0.05	0.09
6	A	2960	2937	41.85	107.19	0.09	0.16
7	A	2905	2883	72.44	88.02	0.74	0.85
8	A	2881	2859	71.46	103.69	0.11	0.21
9	A	1497	1486	3.63	7.39	0.64	0.78
10	A	1489	1477	4.84	9.89	0.74	0.85
11	A	1473	1462	5.77	23.60	0.75	0.86
12	A	1455	1444	1.71	19.21	0.75	0.85
13	A	1419	1408	8.04	2.89	0.70	0.82
14	A	1381	1371	1.34	5.00	0.72	0.84
15	A	1348	1337	4.71	1.93	0.75	0.86
16	A	1296	1286	18.82	17.33	0.74	0.85
17	A	1233	1223	0.73	10.32	0.75	0.86
18	A	1222	1212	36.33	9.10	0.68	0.81
19	A	1131	1122	4.32	2.21	0.51	0.67
20	A	1085	1076	2.87	2.68	0.54	0.70
21	A	1025	1017	38.98	2.81	0.71	0.83
22	A	951	943	54.29	3.83	0.74	0.85
23	A	905	898	3.36	0.88	0.75	0.86
24	A	837	830	1.56	9.51	0.19	0.32
25	A	756	750	1.00	0.72	0.51	0.67
26	A	465	461	7.35	0.31	0.46	0.63
27	A	320	318	7.72	0.45	0.56	0.72
28	A	247	245	99.16	5.83	0.75	0.85
29	A	217	215	2.79	0.15	0.69	0.82
30	A	145	143	7.88	0.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23177.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 22998.5 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/6-31G**

A	B	C
0.47095	0.16698	0.14114

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.558	-0.518	0.131
C2	-0.639	0.645	-0.293
C3	0.777	0.551	0.294
O4	1.398	-0.644	-0.223
H5	-2.553	-0.430	-0.333
H6	-1.699	-0.535	1.226
H7	-1.123	-1.484	-0.166
H8	-0.555	0.677	-1.393
H9	-1.074	1.611	0.020
H10	0.720	0.525	1.403
H11	1.357	1.455	0.014
H12	2.265	-0.732	0.217

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5422	2.5735	2.9803	1.1016	1.1034	1.0998	2.1817	2.1866	2.8101	3.5228	3.8307
C2	1.5422		1.5351	2.4117	2.1958	2.1958	2.1864	1.1042	1.1049	2.1763	2.1763	3.2543
C3	2.5735	1.5351		1.4427	3.5277	2.8598	2.8214	2.1526	2.1506	1.1110	1.1101	1.9669
O4	2.9803	2.4117	1.4427		3.9589	3.4210	2.6579	2.6321	3.3553	2.1140	2.1129	0.9761
H5	1.1016	2.1958	3.5277	3.9589		1.7805	1.7843	2.5186	2.5450	3.8264	4.3552	4.8594
H6	1.1034	2.1958	2.8598	3.4210	1.7805		1.7802	3.1042	2.5396	2.6473	3.8432	4.0957
H7	1.0998	2.1864	2.8214	2.6579	1.7843	1.7802		2.5485	3.1005	3.1455	3.8498	3.4919
H8	2.1817	1.1042	2.1526	2.6321	2.5186	3.1042	2.5485		1.7719	3.0767	2.4986	3.5396
H9	2.1866	1.1049	2.1506	3.3553	2.5450	2.5396	3.1005	1.7719		2.5125	2.4369	4.0845
H10	2.8101	2.1763	1.1110	2.1140	3.8264	2.6473	3.1455	3.0767	2.5125		1.7886	2.3184
H11	3.5228	2.1763	1.1101	2.1129	4.3552	3.8432	3.8498	2.4986	2.4369	1.7886		2.3767
H12	3.8307	3.2543	1.9669	0.9761	4.8594	4.0957	3.4919	3.5396	4.0845	2.3184	2.3767

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	113.496	C1	C2	H8	109.954
C1	C2	H9	110.294	C2	C1	H5	111.218
C2	C1	H6	111.105	C2	C1	H7	110.585
C2	C3	O4	108.130	C2	C3	H10	109.622
C2	C3	H11	109.668	C3	C2	H8	108.181
C3	C2	H9	107.990	C3	O4	H12	107.232
O4	C3	H10	111.086	O4	C3	H11	111.050
H5	C1	H6	107.697	H5	C1	H7	108.295
H6	C1	H7	107.806	H8	C2	H9	106.668
H10	C3	H11	107.279

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.281
2	C	-0.146
3	C	0.065
4	O	-0.503
5	H	0.084
6	H	0.083
7	H	0.115
8	H	0.092
9	H	0.075
10	H	0.063
11	H	0.062
12	H	0.290

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

	x	y	z	Total
	0.709	0.769	0.953	1.415
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.786	-0.264	2.001
y	-0.264	-26.927	-0.595
z	2.001	-0.595	-26.686

Traceless
	x	y	z
x	4.021	-0.264	2.001
y	-0.264	-2.191	-0.595
z	2.001	-0.595	-1.830

Polar
3z²-r²	-3.659
x²-y²	4.141
xy	-0.264
xz	2.001
yz	-0.595

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

	x	y	z
x	6.365	-0.028	0.160
y	-0.028	5.558	0.028
z	0.160	0.028	5.225

<r²> (average value of r²) Å²

<r²>	96.840
(<r²>)^1/2	9.841

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

using model chemistry: BLYP/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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