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	-194.412430
Energy at 298.15K	-194.421337
Nuclear repulsion energy	130.213566

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'	3842	3714	22.29
2	A'	3093	2990	38.50
3	A'	3032	2931	35.71
4	A'	3021	2921	25.30
5	A'	2955	2857	63.39
6	A'	1529	1479	3.96
7	A'	1510	1460	4.52
8	A'	1497	1447	1.05
9	A'	1462	1413	2.44
10	A'	1415	1368	1.76
11	A'	1354	1309	6.85
12	A'	1265	1223	55.61
13	A'	1099	1062	1.90
14	A'	1064	1029	79.77
15	A'	1035	1001	22.78
16	A'	888	858	6.29
17	A'	457	442	10.63
18	A'	273	264	4.03
19	A"	3085	2983	80.87
20	A"	3059	2958	1.95
21	A"	2980	2881	57.42
22	A"	1502	1452	7.90
23	A"	1322	1278	0.09
24	A"	1268	1226	0.03
25	A"	1186	1147	1.33
26	A"	906	876	2.78
27	A"	775	749	0.92
28	A"	273	264	115.59
29	A"	230	222	3.49
30	A"	125	121	4.73

Unscaled Zero Point Vibrational Energy (zpe) 23749.7 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 22961.2 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 B3LYP/6-311G**

A	B	C
0.88886	0.12629	0.11787

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	-1.445	1.242	0.000
C2	0.000	0.738	0.000
C3	0.094	-0.780	0.000
O4	1.474	-1.137	0.000
H5	-1.480	2.334	0.000
H6	-1.990	0.895	0.883
H7	-1.990	0.895	-0.883
H8	0.535	1.114	0.878
H9	0.535	1.114	-0.878
H10	-0.417	-1.182	0.888
H11	-0.417	-1.182	-0.888
H12	1.536	-2.096	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5305	2.5415	3.7659	1.0925	1.0946	1.0946	2.1693	2.1693	2.7794	2.7794	4.4758
C2	1.5305		1.5208	2.3847	2.1769	2.1828	2.1828	1.0947	1.0947	2.1564	2.1564	3.2234
C3	2.5415	1.5208		1.4255	3.4896	2.8159	2.8159	2.1340	2.1340	1.1008	1.1008	1.9523
O4	3.7659	2.3847	1.4255		4.5579	4.1120	4.1120	2.5924	2.5924	2.0900	2.0900	0.9612
H5	1.0925	2.1769	3.4896	4.5579		1.7642	1.7642	2.5134	2.5134	3.7797	3.7797	5.3596
H6	1.0946	2.1828	2.8159	4.1120	1.7642		1.7668	2.5341	3.0860	2.6057	3.1507	4.7075
H7	1.0946	2.1828	2.8159	4.1120	1.7642	1.7668		3.0860	2.5341	3.1507	2.6057	4.7075
H8	2.1693	1.0947	2.1340	2.5924	2.5134	2.5341	3.0860		1.7557	2.4863	3.0495	3.4755
H9	2.1693	1.0947	2.1340	2.5924	2.5134	3.0860	2.5341	1.7557		3.0495	2.4863	3.4755
H10	2.7794	2.1564	1.1008	2.0900	3.7797	2.6057	3.1507	2.4863	3.0495		1.7760	2.3323
H11	2.7794	2.1564	1.1008	2.0900	3.7797	3.1507	2.6057	3.0495	2.4863	1.7760		2.3323
H12	4.4758	3.2234	1.9523	0.9612	5.3596	4.7075	4.7075	3.4755	3.4755	2.3323	2.3323

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	112.798	C1	C2	H8	110.346
C1	C2	H9	110.346	C2	C1	H5	111.082
C2	C1	H6	111.432	C2	C1	H7	111.432
C2	C3	O4	108.029	C2	C3	H10	109.638
C2	C3	H11	109.638	C3	C2	H8	108.248
C3	C2	H9	108.248	C3	O4	H12	108.195
O4	C3	H10	110.993	O4	C3	H11	110.993
H5	C1	H6	107.539	H5	C1	H7	107.539
H6	C1	H7	107.620	H8	C2	H9	106.631
H10	C3	H11	107.545

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.309
2	C	-0.243
3	C	0.006
4	O	-0.403
5	H	0.113
6	H	0.102
7	H	0.102
8	H	0.115
9	H	0.115
10	H	0.084
11	H	0.084
12	H	0.234

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

	x	y	z	Total
	-1.105	-1.019	0.000	1.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.659	-1.016	0.000
y	-1.016	-22.062	0.000
z	0.000	0.000	-26.778

Traceless
	x	y	z
x	-5.239	-1.016	0.000
y	-1.016	6.157	0.000
z	0.000	0.000	-0.917

Polar
3z²-r²	-1.835
x²-y²	-7.597
xy	-1.016
xz	0.000
yz	0.000

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

	x	y	z
x	6.191	-0.561	0.000
y	-0.561	6.399	0.000
z	0.000	0.000	5.308

<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	-194.412802
Energy at 298.15K
HF Energy	-194.412802
Nuclear repulsion energy	132.463446

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	3844	3717	25.06	110.73	0.31	0.47
2	A	3111	3008	28.33	41.77	0.74	0.85
3	A	3084	2982	56.50	63.74	0.55	0.71
4	A	3054	2953	26.08	93.22	0.71	0.83
5	A	3024	2924	13.01	202.78	0.02	0.04
6	A	3023	2923	65.25	56.88	0.25	0.40
7	A	2988	2889	54.48	98.57	0.75	0.86
8	A	2959	2861	67.15	117.67	0.12	0.21
9	A	1523	1473	2.57	5.82	0.69	0.81
10	A	1512	1462	7.57	6.01	0.75	0.86
11	A	1496	1447	8.02	14.36	0.75	0.86
12	A	1479	1429	3.00	12.68	0.74	0.85
13	A	1454	1406	2.90	2.02	0.21	0.34
14	A	1411	1364	4.54	1.14	0.74	0.85
15	A	1383	1337	0.93	1.19	0.73	0.84
16	A	1327	1283	20.78	11.18	0.74	0.85
17	A	1272	1230	0.53	7.35	0.75	0.85
18	A	1252	1210	39.09	3.57	0.55	0.71
19	A	1160	1121	5.66	0.77	0.23	0.38
20	A	1117	1080	6.13	3.67	0.63	0.77
21	A	1064	1029	46.04	2.59	0.67	0.81
22	A	985	952	47.72	4.16	0.75	0.86
23	A	929	898	2.68	0.50	0.74	0.85
24	A	864	835	2.09	9.52	0.16	0.27
25	A	777	751	0.90	0.56	0.54	0.70
26	A	479	463	8.46	0.24	0.45	0.62
27	A	328	317	6.99	0.31	0.40	0.57
28	A	253	244	110.61	3.91	0.74	0.85
29	A	224	217	1.97	0.07	0.58	0.73
30	A	149	144	7.31	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23761.1 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 22972.2 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 B3LYP/6-311G**

A	B	C
0.47878	0.17026	0.14380

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	-0.516	0.129
C2	-0.633	0.642	-0.289
C3	0.770	0.546	0.293
O4	1.384	-0.637	-0.219
H5	-2.526	-0.436	-0.342
H6	-1.693	-0.527	1.214
H7	-1.101	-1.471	-0.159
H8	-0.547	0.675	-1.380
H9	-1.069	1.599	0.023
H10	0.714	0.514	1.392
H11	1.349	1.438	0.012
H12	2.244	-0.734	0.197

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5308	2.5503	2.9499	1.0931	1.0950	1.0913	2.1649	2.1694	2.7834	3.4917	3.7942
C2	1.5308		1.5222	2.3896	2.1792	2.1789	2.1684	1.0953	1.0960	2.1579	2.1570	3.2268
C3	2.5503	1.5222		1.4279	3.4975	2.8396	2.7881	2.1334	2.1360	1.1008	1.0994	1.9550
O4	2.9499	2.3896	1.4279		3.9171	3.3955	2.6217	2.6073	3.3276	2.0900	2.0876	0.9610
H5	1.0931	2.1792	3.4975	3.9171		1.7673	1.7709	2.4957	2.5291	3.7955	4.3189	4.8102
H6	1.0950	2.1789	2.8396	3.3955	1.7673		1.7676	3.0798	2.5152	2.6278	3.8151	4.0711
H7	1.0913	2.1684	2.7881	2.6217	1.7709	1.7676		2.5304	3.0752	3.1043	3.8067	3.4439
H8	2.1649	1.0953	2.1334	2.6073	2.4957	3.0798	2.5304		1.7590	3.0499	2.4733	3.5026
H9	2.1694	1.0960	2.1360	3.3276	2.5291	2.5152	3.0752	1.7590		2.4962	2.4234	4.0559
H10	2.7834	2.1579	1.1008	2.0900	3.7955	2.6278	3.1043	3.0499	2.4962		1.7778	2.3077
H11	3.4917	2.1570	1.0994	2.0876	4.3189	3.8151	3.8067	2.4733	2.4234	1.7778		2.3563
H12	3.7942	3.2268	1.9550	0.9610	4.8102	4.0711	3.4439	3.5026	4.0559	2.3077	2.3563

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	113.305	C1	C2	H8	109.941
C1	C2	H9	110.256	C2	C1	H5	111.209
C2	C1	H6	111.072	C2	C1	H7	110.463
C2	C3	O4	108.158	C2	C3	H10	109.665
C2	C3	H11	109.675	C3	C2	H8	108.082
C3	C2	H9	108.240	C3	O4	H12	108.257
O4	C3	H10	110.819	O4	C3	H11	110.714
H5	C1	H6	107.738	H5	C1	H7	108.332
H6	C1	H7	107.901	H8	C2	H9	106.779
H10	C3	H11	107.805

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.298
2	C	-0.243
3	C	-0.010
4	O	-0.403
5	H	0.105
6	H	0.095
7	H	0.122
8	H	0.115
9	H	0.102
10	H	0.085
11	H	0.093
12	H	0.237

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

	x	y	z	Total
	0.774	0.890	1.014	1.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.069	-0.252	2.022
y	-0.252	-27.310	-0.594
z	2.022	-0.594	-26.997

Traceless
	x	y	z
x	4.084	-0.252	2.022
y	-0.252	-2.277	-0.594
z	2.022	-0.594	-1.807

Polar
3z²-r²	-3.613
x²-y²	4.241
xy	-0.252
xz	2.022
yz	-0.594

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

	x	y	z
x	6.550	0.058	0.154
y	0.058	5.817	-0.004
z	0.154	-0.004	5.498

<r²> (average value of r²) Å²

<r²>	95.560
(<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)