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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-194.312321
Energy at 298.15K	-194.321116
HF Energy	-194.312321
Nuclear repulsion energy	130.007732

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3705	15.38
2	A'	3050	3007	39.58
3	A'	2983	2942	42.91
4	A'	2974	2933	25.29
5	A'	2903	2862	69.13
6	A'	1496	1475	3.42
7	A'	1479	1458	3.38
8	A'	1466	1445	0.99
9	A'	1424	1404	3.20
10	A'	1382	1363	1.22
11	A'	1321	1303	5.57
12	A'	1238	1220	42.88
13	A'	1073	1058	1.78
14	A'	1028	1014	51.89
15	A'	1004	990	58.52
16	A'	870	858	4.78
17	A'	448	442	10.20
18	A'	270	266	3.45
19	A"	3041	2999	78.86
20	A"	3014	2971	4.02
21	A"	2928	2887	56.30
22	A"	1473	1452	6.35
23	A"	1295	1277	0.13
24	A"	1241	1224	0.00
25	A"	1159	1142	0.92
26	A"	886	874	1.88
27	A"	753	743	1.08
28	A"	245	242	96.74
29	A"	222	219	6.13
30	A"	119	118	5.09

Unscaled Zero Point Vibrational Energy (zpe) 23270.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 22945.0 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 B97D3/cc-pVTZ

A	B	C
0.88497	0.12604	0.11761

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	1.233	0.000
C2	0.000	0.745	0.000
C3	0.096	-0.773	0.000
O4	1.481	-1.140	0.000
H5	-1.499	2.326	0.000
H6	-1.990	0.876	0.885
H7	-1.990	0.876	-0.885
H8	0.531	1.128	0.880
H9	0.531	1.128	-0.880
H10	-0.417	-1.176	0.889
H11	-0.417	-1.176	-0.889
H12	1.532	-2.102	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5302	2.5329	3.7712	1.0942	1.0961	1.0961	2.1699	2.1699	2.7680	2.7680	4.4747
C2	1.5302		1.5210	2.3970	2.1786	2.1820	2.1820	1.0964	1.0964	2.1577	2.1577	3.2337
C3	2.5329	1.5210		1.4325	3.4854	2.8027	2.8027	2.1393	2.1393	1.1030	1.1030	1.9573
O4	3.7712	2.3970	1.4325		4.5707	4.1105	4.1105	2.6117	2.6117	2.0964	2.0964	0.9641
H5	1.0942	2.1786	3.4854	4.5707		1.7683	1.7683	2.5153	2.5153	3.7718	3.7718	5.3667
H6	1.0961	2.1820	2.8027	4.1105	1.7683		1.7691	2.5335	3.0872	2.5858	3.1356	4.6974
H7	1.0961	2.1820	2.8027	4.1105	1.7683	1.7691		3.0872	2.5335	3.1356	2.5858	4.6974
H8	2.1699	1.0964	2.1393	2.6117	2.5153	2.5335	3.0872		1.7593	2.4917	3.0556	3.4951
H9	2.1699	1.0964	2.1393	2.6117	2.5153	3.0872	2.5335	1.7593		3.0556	2.4917	3.4951
H10	2.7680	2.1577	1.1030	2.0964	3.7718	2.5858	3.1356	2.4917	3.0556		1.7780	2.3346
H11	2.7680	2.1577	1.1030	2.0964	3.7718	3.1356	2.5858	3.0556	2.4917	1.7780		2.3346
H12	4.4747	3.2337	1.9573	0.9641	5.3667	4.6974	4.6974	3.4951	3.4951	2.3346	2.3346

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	112.223	C1	C2	H8	110.313
C1	C2	H9	110.313	C2	C1	H5	111.136
C2	C1	H6	111.294	C2	C1	H7	111.294
C2	C3	O4	108.469	C2	C3	H10	109.599
C2	C3	H11	109.599	C3	C2	H8	108.554
C3	C2	H9	108.554	C3	O4	H12	107.913
O4	C3	H10	110.876	O4	C3	H11	110.876
H5	C1	H6	107.668	H5	C1	H7	107.668
H6	C1	H7	107.597	H8	C2	H9	106.702
H10	C3	H11	107.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.110
3	C	0.049
4	O	-0.323
5	H	0.088
6	H	0.078
7	H	0.078
8	H	0.076
9	H	0.076
10	H	0.036
11	H	0.036
12	H	0.188

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

	x	y	z	Total
	-1.043	-0.897	0.000	1.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.506	-0.919	0.000
y	-0.919	-22.206	0.000
z	0.000	0.000	-26.714

Traceless
	x	y	z
x	-5.046	-0.919	0.000
y	-0.919	5.904	0.000
z	0.000	0.000	-0.858

Polar
3z²-r²	-1.717
x²-y²	-7.300
xy	-0.919
xz	0.000
yz	0.000

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

	x	y	z
x	6.847	-0.654	0.000
y	-0.654	6.983	0.000
z	0.000	0.000	5.765

<r²> (average value of r²) Å²

<r²>	107.779
(<r²>)^1/2	10.382

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-194.312478
Energy at 298.15K
HF Energy	-194.312478
Nuclear repulsion energy	132.126086

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 B97D3/cc-pVTZ

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	3759	3707	17.57	118.55	0.27	0.43
2	A	3067	3024	30.82	39.48	0.74	0.85
3	A	3042	3000	56.40	63.62	0.55	0.71
4	A	3010	2968	25.39	92.20	0.70	0.82
5	A	2979	2938	39.26	117.56	0.05	0.10
6	A	2977	2936	42.31	172.64	0.04	0.09
7	A	2936	2895	57.11	101.65	0.75	0.86
8	A	2908	2867	73.99	134.43	0.09	0.16
9	A	1490	1469	2.15	4.77	0.63	0.77
10	A	1482	1461	5.78	4.45	0.75	0.86
11	A	1468	1447	6.58	11.07	0.75	0.86
12	A	1450	1429	2.39	10.32	0.75	0.86
13	A	1419	1399	4.83	1.73	0.27	0.42
14	A	1379	1360	2.39	0.60	0.71	0.83
15	A	1351	1333	1.75	0.93	0.75	0.86
16	A	1300	1282	16.91	7.68	0.74	0.85
17	A	1243	1226	0.21	5.63	0.74	0.85
18	A	1228	1210	32.39	3.32	0.41	0.58
19	A	1135	1119	3.99	0.99	0.12	0.22
20	A	1090	1075	4.48	2.94	0.62	0.77
21	A	1037	1022	39.10	2.43	0.70	0.82
22	A	955	942	59.95	3.28	0.75	0.86
23	A	910	897	2.96	0.53	0.70	0.82
24	A	846	834	1.55	10.03	0.13	0.22
25	A	759	749	1.04	0.46	0.45	0.62
26	A	469	462	7.57	0.24	0.40	0.57
27	A	322	317	4.36	0.25	0.34	0.51
28	A	230	226	93.15	3.25	0.75	0.86
29	A	218	215	3.47	0.23	0.72	0.84
30	A	142	140	8.72	0.18	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23299.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 22973.5 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 B97D3/cc-pVTZ

A	B	C
0.48105	0.16799	0.14274

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.515	0.130
C2	-0.636	0.635	-0.295
C3	0.763	0.544	0.298
O4	1.402	-0.630	-0.223
H5	-2.541	-0.423	-0.330
H6	-1.687	-0.525	1.218
H7	-1.125	-1.477	-0.164
H8	-0.546	0.662	-1.388
H9	-1.069	1.597	0.010
H10	0.697	0.495	1.398
H11	1.339	1.446	0.036
H12	2.259	-0.719	0.211

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5303	2.5510	2.9771	1.0948	1.0965	1.0931	2.1679	2.1691	2.7717	3.4942	3.8167
C2	1.5303		1.5224	2.4003	2.1797	2.1774	2.1724	1.0970	1.0977	2.1591	2.1603	3.2355
C3	2.5510	1.5224		1.4346	3.4996	2.8273	2.8043	2.1379	2.1330	1.1030	1.1018	1.9593
O4	2.9771	2.4003	1.4346		3.9502	3.4103	2.6661	2.6122	3.3350	2.0950	2.0933	0.9639
H5	1.0948	2.1797	3.4996	3.9502		1.7707	1.7730	2.5054	2.5220	3.7829	4.3222	4.8391
H6	1.0965	2.1774	2.8273	3.4103	1.7707		1.7697	3.0826	2.5187	2.5991	3.8001	4.0769
H7	1.0931	2.1724	2.8043	2.6661	1.7730	1.7697		2.5316	3.0793	3.1059	3.8284	3.4878
H8	2.1679	1.0970	2.1379	2.6122	2.5054	3.0826	2.5316		1.7611	3.0552	2.4891	3.5113
H9	2.1691	1.0977	2.1330	3.3350	2.5220	2.5187	3.0793	1.7611		2.5021	2.4131	4.0593
H10	2.7717	2.1591	1.1030	2.0950	3.7829	2.5991	3.1059	3.0552	2.5021		1.7813	2.3069
H11	3.4942	2.1603	1.1018	2.0933	4.3222	3.8001	3.8284	2.4891	2.4131	1.7813		2.3588
H12	3.8167	3.2355	1.9593	0.9639	4.8391	4.0769	3.4878	3.5113	4.0593	2.3069	2.3588

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	113.373	C1	C2	H8	110.110
C1	C2	H9	110.168	C2	C1	H5	111.183
C2	C1	H6	110.897	C2	C1	H7	110.702
C2	C3	O4	108.492	C2	C3	H10	109.619
C2	C3	H11	109.777	C3	C2	H8	108.317
C3	C2	H9	107.897	C3	O4	H12	107.937
O4	C3	H10	110.614	O4	C3	H11	110.551
H5	C1	H6	107.812	H5	C1	H7	108.268
H6	C1	H7	107.849	H8	C2	H9	106.729
H10	C3	H11	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	-0.109
3	C	0.038
4	O	-0.329
5	H	0.080
6	H	0.070
7	H	0.094
8	H	0.071
9	H	0.068
10	H	0.036
11	H	0.048
12	H	0.191

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

	x	y	z	Total
	0.646	0.828	0.949	1.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.278	-0.289	2.015
y	-0.289	-27.235	-0.552
z	2.015	-0.552	-26.890

Traceless
	x	y	z
x	3.785	-0.289	2.015
y	-0.289	-2.151	-0.552
z	2.015	-0.552	-1.634

Polar
3z²-r²	-3.268
x²-y²	3.957
xy	-0.289
xz	2.015
yz	-0.552

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

	x	y	z
x	7.184	0.098	0.154
y	0.098	6.374	-0.005
z	0.154	-0.005	5.984

<r²> (average value of r²) Å²

<r²>	96.144
(<r²>)^1/2	9.805

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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