CCCBDB calculation results Page

using model chemistry: B97D3/STO-3G

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 B97D3/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B97D3/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/STO-3G

	hartrees
Energy at 0K	-191.816079
Energy at 298.15K
HF Energy	-191.816079
Nuclear repulsion energy	129.368990

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/STO-3G

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	3554	3554	47.72	56.46	0.30	0.46
2	A	3414	3414	3.60	15.25	0.74	0.85
3	A	3407	3407	5.67	26.51	0.72	0.84
4	A	3371	3371	3.14	41.12	0.75	0.86
5	A	3264	3264	8.17	34.76	0.13	0.22
6	A	3237	3237	3.52	46.43	0.01	0.02
7	A	3217	3217	29.72	38.02	0.74	0.85
8	A	3123	3123	25.98	43.69	0.12	0.21
9	A	1664	1664	2.25	7.73	0.74	0.85
10	A	1654	1654	1.83	5.36	0.74	0.85
11	A	1648	1648	5.24	19.87	0.75	0.86
12	A	1626	1626	0.34	21.73	0.75	0.85
13	A	1578	1578	5.82	3.98	0.64	0.78
14	A	1539	1539	0.29	6.35	0.73	0.84
15	A	1466	1466	8.84	1.44	0.75	0.86
16	A	1411	1411	16.73	18.34	0.75	0.86
17	A	1346	1346	9.02	7.15	0.72	0.84
18	A	1298	1298	1.71	12.50	0.71	0.83
19	A	1187	1187	1.18	3.64	0.51	0.67
20	A	1177	1177	1.19	1.62	0.65	0.79
21	A	1120	1120	9.33	5.17	0.71	0.83
22	A	1031	1031	14.72	3.49	0.70	0.82
23	A	975	975	2.31	0.85	0.66	0.80
24	A	904	904	1.41	8.75	0.19	0.32
25	A	813	813	1.79	0.58	0.42	0.59
26	A	469	469	3.22	0.26	0.65	0.79
27	A	343	343	36.32	5.08	0.75	0.85
28	A	292	292	26.47	3.68	0.73	0.84
29	A	208	208	1.22	0.08	0.69	0.82
30	A	123	123	2.91	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 25229.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25229.2 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 B97D3/STO-3G

A	B	C
0.45385	0.16367	0.13804

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.562	-0.533	0.143
C2	-0.662	0.655	-0.307
C3	0.781	0.564	0.297
O4	1.414	-0.666	-0.229
H5	-2.562	-0.466	-0.327
H6	-1.691	-0.530	1.242
H7	-1.098	-1.494	-0.150
H8	-0.585	0.667	-1.414
H9	-1.116	1.617	0.009
H10	0.709	0.555	1.418
H11	1.355	1.487	0.012
H12	2.333	-0.623	0.250

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5572	2.5918	3.0024	1.1065	1.1065	1.1061	2.1953	2.2003	2.8229	3.5511	3.8978
C2	1.5572		1.5664	2.4616	2.2058	2.2050	2.1977	1.1096	1.1100	2.2057	2.2051	3.3035
C3	2.5918	1.5664		1.4799	3.5526	2.8634	2.8217	2.1911	2.1888	1.1235	1.1239	1.9550
O4	3.0024	2.4616	1.4799		3.9820	3.4384	2.6459	2.6784	3.4163	2.1679	2.1675	1.0372
H5	1.1065	2.2058	3.5526	3.9820		1.7956	1.7973	2.5243	2.5573	3.8451	4.3897	4.9312
H6	1.1065	2.2050	2.8634	3.4384	1.7956		1.7938	3.1159	2.5420	2.6397	3.8548	4.1455
H7	1.1061	2.1977	2.8217	2.6459	1.7973	1.7938		2.5546	3.1147	3.1496	3.8637	3.5621
H8	2.1953	1.1096	2.1911	2.6784	2.5243	3.1159	2.5546		1.7915	3.1154	2.5435	3.5979
H9	2.2003	1.1100	2.1888	3.4163	2.5573	2.5420	3.1147	1.7915		2.5391	2.4747	4.1202
H10	2.8229	2.2057	1.1235	2.1679	3.8451	2.6397	3.1496	3.1154	2.5391		1.8064	2.3217
H11	3.5511	2.2051	1.1239	2.1675	4.3897	3.8548	3.8637	2.5435	2.4747	1.8064		2.3384
H12	3.8978	3.3035	1.9550	1.0372	4.9312	4.1455	3.5621	3.5979	4.1202	2.3217	2.3384

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	112.144	C1	C2	H8	109.665
C1	C2	H9	110.033	C2	C1	H5	110.667
C2	C1	H6	110.604	C2	C1	H7	110.059
C2	C3	O4	107.774	C2	C3	H10	109.051
C2	C3	H11	108.983	C3	C2	H8	108.727
C3	C2	H9	108.524	C3	O4	H12	100.434
O4	C3	H10	112.028	O4	C3	H11	111.966
H5	C1	H6	108.460	H5	C1	H7	108.649
H6	C1	H7	108.335	H8	C2	H9	107.630
H10	C3	H11	106.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.127
3	C	-0.046
4	O	-0.239
5	H	0.069
6	H	0.067
7	H	0.079
8	H	0.072
9	H	0.068
10	H	0.054
11	H	0.055
12	H	0.160

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

	x	y	z	Total
	0.507	0.775	0.775	1.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.804	0.266	1.513
y	0.266	-25.040	-0.385
z	1.513	-0.385	-24.529

Traceless
	x	y	z
x	2.981	0.266	1.513
y	0.266	-1.873	-0.385
z	1.513	-0.385	-1.108

Polar
3z²-r²	-2.215
x²-y²	3.236
xy	0.266
xz	1.513
yz	-0.385

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

	x	y	z
x	3.492	-0.218	0.157
y	-0.218	2.853	0.082
z	0.157	0.082	2.565

<r²> (average value of r²) Å²

<r²>	97.592
(<r²>)^1/2	9.879

	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: B97D3/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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