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/TZVP

	hartrees
Energy at 0K	-194.431051
Energy at 298.15K	-194.439942
HF Energy	-194.431051
Nuclear repulsion energy	130.232325

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3690	23.75
2	A'	3097	2990	35.59
3	A'	3038	2933	33.42
4	A'	3027	2922	24.36
5	A'	2970	2867	59.28
6	A'	1531	1478	4.90
7	A'	1512	1459	4.76
8	A'	1498	1446	1.02
9	A'	1457	1406	4.57
10	A'	1419	1370	1.52
11	A'	1356	1309	3.35
12	A'	1256	1213	49.73
13	A'	1095	1057	2.17
14	A'	1057	1020	70.77
15	A'	1027	992	40.40
16	A'	889	858	5.52
17	A'	457	441	11.43
18	A'	275	266	4.35
19	A"	3091	2984	73.65
20	A"	3066	2959	1.08
21	A"	2996	2892	48.73
22	A"	1504	1452	7.89
23	A"	1325	1280	0.26
24	A"	1271	1227	0.01
25	A"	1187	1146	1.02
26	A"	909	877	2.18
27	A"	774	747	0.69
28	A"	261	252	118.53
29	A"	231	223	7.39
30	A"	123	118	7.08

Unscaled Zero Point Vibrational Energy (zpe) 23759.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 22937.0 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/TZVP

A	B	C
0.89110	0.12625	0.11786

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	1.238	0.000
C2	0.000	0.741	0.000
C3	0.094	-0.774	0.000
O4	1.475	-1.140	0.000
H5	-1.485	2.329	0.000
H6	-1.989	0.890	0.882
H7	-1.989	0.890	-0.882
H8	0.530	1.121	0.877
H9	0.530	1.121	-0.877
H10	-0.414	-1.177	0.887
H11	-0.414	-1.177	-0.887
H12	1.541	-2.101	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5289	2.5338	3.7668	1.0914	1.0933	1.0933	2.1650	2.1650	2.7718	2.7718	4.4798
C2	1.5289		1.5182	2.3908	2.1736	2.1811	2.1811	1.0933	1.0933	2.1534	2.1534	3.2327
C3	2.5338	1.5182		1.4290	3.4814	2.8082	2.8082	2.1339	2.1339	1.0986	1.0986	1.9631
O4	3.7668	2.3908	1.4290		4.5600	4.1111	4.1111	2.6036	2.6036	2.0877	2.0877	0.9626
H5	1.0914	2.1736	3.4814	4.5600		1.7619	1.7619	2.5071	2.5071	3.7712	3.7712	5.3641
H6	1.0933	2.1811	2.8082	4.1111	1.7619		1.7649	2.5297	3.0817	2.5982	3.1434	4.7099
H7	1.0933	2.1811	2.8082	4.1111	1.7619	1.7649		3.0817	2.5297	3.1434	2.5982	4.7099
H8	2.1650	1.0933	2.1339	2.6036	2.5071	2.5297	3.0817		1.7549	2.4849	3.0475	3.4891
H9	2.1650	1.0933	2.1339	2.6036	2.5071	3.0817	2.5297	1.7549		3.0475	2.4849	3.4891
H10	2.7718	2.1534	1.0986	2.0877	3.7712	2.5982	3.1434	2.4849	3.0475		1.7736	2.3374
H11	2.7718	2.1534	1.0986	2.0877	3.7712	3.1434	2.5982	3.0475	2.4849	1.7736		2.3374
H12	4.4798	3.2327	1.9631	0.9626	5.3641	4.7099	4.7099	3.4891	3.4891	2.3374	2.3374

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	112.514	C1	C2	H8	110.202
C1	C2	H9	110.202	C2	C1	H5	110.997
C2	C1	H6	111.490	C2	C1	H7	111.490
C2	C3	O4	108.387	C2	C3	H10	109.713
C2	C3	H11	109.713	C3	C2	H8	108.493
C3	C2	H9	108.493	C3	O4	H12	108.767
O4	C3	H10	110.689	O4	C3	H11	110.689
H5	C1	H6	107.511	H5	C1	H7	107.511
H6	C1	H7	107.642	H8	C2	H9	106.746
H10	C3	H11	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.163
3	C	-0.097
4	O	-0.384
5	H	0.127
6	H	0.108
7	H	0.108
8	H	0.111
9	H	0.111
10	H	0.089
11	H	0.089
12	H	0.263

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

	x	y	z	Total
	-1.249	-0.993	0.000	1.596
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.267	-0.962	0.000
y	-0.962	-22.065	0.000
z	0.000	0.000	-26.995

Traceless
	x	y	z
x	-5.737	-0.962	0.000
y	-0.962	6.566	0.000
z	0.000	0.000	-0.829

Polar
3z²-r²	-1.658
x²-y²	-8.202
xy	-0.962
xz	0.000
yz	0.000

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

	x	y	z
x	6.513	-0.569	0.000
y	-0.569	6.606	0.000
z	0.000	0.000	5.646

<r²> (average value of r²) Å²

<r²>	107.783
(<r²>)^1/2	10.382

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-194.431053
Energy at 298.15K
HF Energy	-194.431053
Nuclear repulsion energy	132.362389

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/TZVP

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	3824	3692	26.13	117.49	0.28	0.43
2	A	3114	3006	25.77	38.87	0.74	0.85
3	A	3088	2981	52.38	60.87	0.53	0.69
4	A	3059	2953	23.85	86.02	0.72	0.84
5	A	3029	2924	11.67	230.18	0.01	0.02
6	A	3029	2924	65.93	56.07	0.27	0.43
7	A	3001	2897	43.34	95.77	0.75	0.86
8	A	2971	2869	63.52	126.68	0.10	0.19
9	A	1524	1471	3.29	5.51	0.65	0.79
10	A	1512	1460	7.44	5.23	0.75	0.86
11	A	1499	1447	8.34	12.66	0.75	0.86
12	A	1480	1429	2.74	12.62	0.75	0.86
13	A	1452	1401	4.06	2.39	0.24	0.39
14	A	1416	1367	3.72	0.69	0.73	0.84
15	A	1388	1340	1.42	1.38	0.73	0.85
16	A	1328	1282	15.16	11.81	0.73	0.84
17	A	1275	1231	0.21	7.28	0.75	0.86
18	A	1244	1201	38.68	3.23	0.61	0.75
19	A	1161	1121	5.10	0.92	0.14	0.25
20	A	1115	1076	4.25	3.93	0.60	0.75
21	A	1061	1024	46.70	3.20	0.64	0.78
22	A	981	947	54.62	4.39	0.75	0.86
23	A	930	898	3.06	0.57	0.75	0.86
24	A	861	831	1.75	10.06	0.15	0.26
25	A	776	749	1.16	0.51	0.65	0.79
26	A	478	462	9.27	0.27	0.53	0.69
27	A	328	317	6.82	0.41	0.33	0.49
28	A	246	238	117.76	2.82	0.74	0.85
29	A	223	215	3.23	0.07	0.40	0.57
30	A	144	139	9.33	0.15	0.69	0.81

Unscaled Zero Point Vibrational Energy (zpe) 23767.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 22944.9 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 B3LYP/TZVP

A	B	C
0.48267	0.16869	0.14299

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.550	-0.515	0.128
C2	-0.635	0.636	-0.291
C3	0.765	0.545	0.294
O4	1.397	-0.633	-0.216
H5	-2.540	-0.412	-0.320
H6	-1.678	-0.539	1.214
H7	-1.134	-1.474	-0.182
H8	-0.551	0.671	-1.381
H9	-1.068	1.592	0.022
H10	0.706	0.506	1.390
H11	1.340	1.438	0.019
H12	2.268	-0.715	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5286	2.5506	2.9691	1.0920	1.0937	1.0903	2.1635	2.1636	2.7788	3.4891	3.8238
C2	1.5286		1.5197	2.3969	2.1745	2.1757	2.1710	1.0940	1.0949	2.1545	2.1538	3.2374
C3	2.5506	1.5197		1.4306	3.4948	2.8259	2.8118	2.1340	2.1279	1.0989	1.0976	1.9645
O4	2.9691	2.3969	1.4306		3.9447	3.3922	2.6675	2.6182	3.3289	2.0870	2.0853	0.9625
H5	1.0920	2.1745	3.4948	3.9447		1.7647	1.7673	2.5007	2.5101	3.7821	4.3117	4.8445
H6	1.0937	2.1757	2.8259	3.3922	1.7647		1.7656	3.0771	2.5168	2.6083	3.8003	4.0820
H7	1.0903	2.1710	2.8118	2.6675	1.7673	1.7656		2.5257	3.0732	3.1268	3.8263	3.5056
H8	2.1635	1.0940	2.1340	2.6182	2.5007	3.0771	2.5257		1.7560	3.0480	2.4750	3.5105
H9	2.1636	1.0949	2.1279	3.3289	2.5101	2.5168	3.0732	1.7560		2.4893	2.4122	4.0591
H10	2.7788	2.1545	1.0989	2.0870	3.7821	2.6083	3.1268	3.0480	2.4893		1.7754	2.3210
H11	3.4891	2.1538	1.0976	2.0853	4.3117	3.8003	3.8263	2.4750	2.4122	1.7754		2.3505
H12	3.8238	3.2374	1.9645	0.9625	4.8445	4.0820	3.5056	3.5105	4.0591	2.3210	2.3505

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	113.597	C1	C2	H8	110.062
C1	C2	H9	110.018	C2	C1	H5	111.059
C2	C1	H6	111.044	C2	C1	H7	110.877
C2	C3	O4	108.634	C2	C3	H10	109.680
C2	C3	H11	109.702	C3	C2	H8	108.369
C3	C2	H9	107.843	C3	O4	H12	108.776
O4	C3	H10	110.508	O4	C3	H11	110.450
H5	C1	H6	107.678	H5	C1	H7	108.163
H6	C1	H7	107.880	H8	C2	H9	106.694
H10	C3	H11	107.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	C	-0.162
3	C	-0.114
4	O	-0.391
5	H	0.118
6	H	0.096
7	H	0.135
8	H	0.110
9	H	0.101
10	H	0.094
11	H	0.105
12	H	0.263

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

	x	y	z	Total
	0.709	1.017	1.042	1.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.136	-0.092	2.129
y	-0.092	-27.645	-0.619
z	2.129	-0.619	-27.245

Traceless
	x	y	z
x	4.308	-0.092	2.129
y	-0.092	-2.454	-0.619
z	2.129	-0.619	-1.854

Polar
3z²-r²	-3.708
x²-y²	4.509
xy	-0.092
xz	2.129
yz	-0.619

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

	x	y	z
x	6.799	0.056	0.100
y	0.056	6.131	0.013
z	0.100	0.013	5.806

<r²> (average value of r²) Å²

<r²>	96.068
(<r²>)^1/2	9.801

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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