CCCBDB calculation results Page

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at wB97X-D/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.365653
Energy at 298.15K
HF Energy	-194.365653
Nuclear repulsion energy	132.983946

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 wB97X-D/6-311+G(3df,2p)

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	3945	3945	39.09	92.12	0.24	0.38
2	A	3133	3133	23.73	34.84	0.75	0.86
3	A	3113	3113	44.96	51.54	0.54	0.70
4	A	3084	3084	17.26	81.05	0.70	0.83
5	A	3048	3048	46.65	153.38	0.04	0.08
6	A	3041	3041	33.25	125.99	0.03	0.05
7	A	3025	3025	28.26	86.66	0.72	0.84
8	A	2988	2988	61.01	116.20	0.08	0.15
9	A	1528	1528	3.71	3.10	0.74	0.85
10	A	1514	1514	8.20	2.38	0.75	0.86
11	A	1502	1502	8.24	6.30	0.75	0.85
12	A	1486	1486	3.22	6.57	0.73	0.84
13	A	1458	1458	3.79	0.77	0.10	0.19
14	A	1421	1421	4.16	0.19	0.75	0.86
15	A	1385	1385	0.68	0.76	0.73	0.84
16	A	1331	1331	19.82	4.97	0.72	0.83
17	A	1284	1284	1.70	3.06	0.73	0.84
18	A	1254	1254	37.68	1.57	0.34	0.51
19	A	1169	1169	6.09	0.99	0.09	0.16
20	A	1139	1139	19.86	3.62	0.47	0.64
21	A	1081	1081	41.97	2.51	0.59	0.74
22	A	1003	1003	41.10	3.23	0.71	0.83
23	A	935	935	1.84	0.30	0.66	0.80
24	A	876	876	2.06	11.16	0.09	0.17
25	A	782	782	0.62	0.39	0.29	0.45
26	A	485	485	8.18	0.22	0.50	0.67
27	A	332	332	5.09	0.28	0.26	0.41
28	A	242	242	108.53	1.37	0.74	0.85
29	A	232	232	3.22	0.05	0.43	0.61
30	A	145	145	8.79	0.13	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23979.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23979.0 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 wB97X-D/6-311+G(3df,2p)

A	B	C
0.48613	0.17068	0.14471

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.540	-0.513	0.127
C2	-0.632	0.638	-0.290
C3	0.763	0.538	0.295
O4	1.386	-0.627	-0.218
H5	-2.532	-0.409	-0.312
H6	-1.656	-0.544	1.213
H7	-1.125	-1.468	-0.193
H8	-0.548	0.674	-1.379
H9	-1.063	1.591	0.026
H10	0.701	0.489	1.390
H11	1.341	1.430	0.029
H12	2.251	-0.721	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5239	2.5367	2.9483	1.0903	1.0923	1.0893	2.1588	2.1600	2.7606	3.4766	3.7969
C2	1.5239		1.5159	2.3828	2.1693	2.1687	2.1652	1.0927	1.0931	2.1498	2.1504	3.2216
C3	2.5367	1.5159		1.4171	3.4816	2.8039	2.7979	2.1304	2.1247	1.0978	1.0961	1.9532
O4	2.9483	2.3828	1.4171		3.9257	3.3623	2.6488	2.6041	3.3132	2.0736	2.0722	0.9555
H5	1.0903	2.1693	3.4816	3.9257		1.7637	1.7655	2.4997	2.5045	3.7624	4.3014	4.8186
H6	1.0923	2.1687	2.8039	3.3623	1.7637		1.7639	3.0704	2.5136	2.5794	3.7790	4.0455
H7	1.0893	2.1652	2.7979	2.6488	1.7655	1.7639		2.5157	3.0680	3.1103	3.8125	3.4779
H8	2.1588	1.0927	2.1304	2.6041	2.4997	3.0704	2.5157		1.7556	3.0432	2.4747	3.4934
H9	2.1600	1.0931	2.1247	3.3132	2.5045	2.5136	3.0680	1.7556		2.4867	2.4096	4.0439
H10	2.7606	2.1498	1.0978	2.0736	3.7624	2.5794	3.1103	3.0432	2.4867		1.7740	2.3109
H11	3.4766	2.1504	1.0961	2.0722	4.3014	3.7790	3.8125	2.4747	2.4096	1.7740		2.3407
H12	3.7969	3.2216	1.9532	0.9555	4.8186	4.0455	3.4779	3.4934	4.0439	2.3109	2.3407

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	113.123	C1	C2	H8	110.094
C1	C2	H9	110.163	C2	C1	H5	111.079
C2	C1	H6	110.901	C2	C1	H7	110.808
C2	C3	O4	108.620	C2	C3	H10	109.634
C2	C3	H11	109.785	C3	C2	H8	108.418
C3	C2	H9	107.955	C3	O4	H12	109.273
O4	C3	H10	110.443	O4	C3	H11	110.435
H5	C1	H6	107.823	H5	C1	H7	108.198
H6	C1	H7	107.903	H8	C2	H9	106.866
H10	C3	H11	107.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.501
2	C	-0.251
3	C	0.016
4	O	-0.589
5	H	0.147
6	H	0.161
7	H	0.175
8	H	0.173
9	H	0.158
10	H	0.152
11	H	0.135
12	H	0.225

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

	x	y	z	Total
	0.635	0.961	0.995	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.998	-0.132	2.079
y	-0.132	-27.288	-0.602
z	2.079	-0.602	-26.916

Traceless
	x	y	z
x	4.104	-0.132	2.079
y	-0.132	-2.331	-0.602
z	2.079	-0.602	-1.773

Polar
3z²-r²	-3.546
x²-y²	4.290
xy	-0.132
xz	2.079
yz	-0.602

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

	x	y	z
x	7.102	0.077	0.066
y	0.077	6.441	-0.015
z	0.066	-0.015	6.063

<r²> (average value of r²) Å²

<r²>	95.050
(<r²>)^1/2	9.749

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OH (1-Propanol)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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