CCCBDB calculation results Page

using model chemistry: B97D3/6-31G

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 B97D3/6-31G

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G

	hartrees
Energy at 0K	-194.179064
Energy at 298.15K
HF Energy	-194.179064
Nuclear repulsion energy	131.083525

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 B97D3/6-31G

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	3551	3551	1.97	150.29	0.31	0.48
2	A	3100	3100	31.99	38.33	0.73	0.84
3	A	3066	3066	70.65	57.27	0.57	0.73
4	A	3034	3034	26.43	85.35	0.75	0.86
5	A	2990	2990	22.80	203.64	0.01	0.03
6	A	2986	2986	86.60	32.85	0.64	0.78
7	A	2964	2964	53.40	95.01	0.72	0.84
8	A	2925	2925	70.79	106.96	0.14	0.24
9	A	1532	1532	3.39	5.36	0.59	0.75
10	A	1531	1531	6.72	14.99	0.74	0.85
11	A	1514	1514	8.50	27.41	0.75	0.86
12	A	1501	1501	2.58	20.32	0.74	0.85
13	A	1438	1438	7.32	3.01	0.66	0.80
14	A	1416	1416	2.77	4.54	0.65	0.79
15	A	1388	1388	1.83	2.91	0.74	0.85
16	A	1322	1322	9.57	20.53	0.73	0.84
17	A	1257	1257	5.46	8.69	0.75	0.86
18	A	1237	1237	26.29	14.58	0.72	0.84
19	A	1145	1145	4.00	3.78	0.62	0.76
20	A	1106	1106	0.84	2.70	0.59	0.74
21	A	1052	1052	25.26	3.64	0.70	0.82
22	A	944	944	35.05	0.69	0.68	0.81
23	A	921	921	48.66	4.20	0.73	0.85
24	A	858	858	0.78	10.23	0.18	0.31
25	A	777	777	2.72	1.29	0.40	0.57
26	A	474	474	9.50	0.37	0.52	0.68
27	A	330	330	10.34	0.57	0.57	0.73
28	A	255	255	141.68	8.33	0.74	0.85
29	A	224	224	2.61	0.10	0.69	0.82
30	A	145	145	11.55	0.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23490.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23490.3 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 B97D3/6-31G

A	B	C
0.46449	0.16796	0.14155

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

Geometric Data calculated at B97D3/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.546	-0.528	0.135
C2	-0.644	0.641	-0.302
C3	0.760	0.572	0.300
O4	1.402	-0.643	-0.220
H5	-2.538	-0.459	-0.334
H6	-1.687	-0.527	1.228
H7	-1.089	-1.485	-0.149
H8	-0.547	0.652	-1.399
H9	-1.095	1.604	-0.008
H10	0.696	0.538	1.404
H11	1.342	1.469	0.017
H12	2.280	-0.753	0.208

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5393	2.5598	2.9711	1.0999	1.1018	1.0974	2.1781	2.1832	2.7879	3.5125	3.8328
C2	1.5393		1.5289	2.4165	2.1905	2.1891	2.1767	1.1016	1.1034	2.1721	2.1750	3.2787
C3	2.5598	1.5289		1.4696	3.5131	2.8382	2.8019	2.1453	2.1444	1.1067	1.1056	2.0186
O4	2.9711	2.4165	1.4696		3.9458	3.4131	2.6304	2.6205	3.3655	2.1288	2.1261	0.9828
H5	1.0999	2.1905	3.5131	3.9458		1.7805	1.7845	2.5165	2.5386	3.8048	4.3466	4.8571
H6	1.1018	2.1891	2.8382	3.4131	1.7805		1.7800	3.0971	2.5332	2.6160	3.8238	4.1017
H7	1.0974	2.1767	2.8019	2.6304	1.7845	1.7800		2.5345	3.0913	3.1128	3.8288	3.4659
H8	2.1781	1.1016	2.1453	2.6205	2.5165	3.0971	2.5345		1.7726	3.0691	2.4982	3.5425
H9	2.1832	1.1034	2.1444	3.3655	2.5386	2.5332	3.0913	1.7726		2.5174	2.4405	4.1217
H10	2.7879	2.1721	1.1067	2.1288	3.8048	2.6160	3.1128	3.0691	2.5174		1.7910	2.3676
H11	3.5125	2.1750	1.1056	2.1261	4.3466	3.8238	3.8288	2.4982	2.4405	1.7910		2.4193
H12	3.8328	3.2787	2.0186	0.9828	4.8571	4.1017	3.4659	3.5425	4.1217	2.3676	2.4193

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	113.085	C1	C2	H8	110.023
C1	C2	H9	110.313	C2	C1	H5	111.098
C2	C1	H6	110.874	C2	C1	H7	110.157
C2	C3	O4	107.379	C2	C3	H10	109.966
C2	C3	H11	110.252	C3	C2	H8	108.186
C3	C2	H9	108.011	C3	O4	H12	109.181
O4	C3	H10	110.650	O4	C3	H11	110.500
H5	C1	H6	107.936	H5	C1	H7	108.612
H6	C1	H7	108.067	H8	C2	H9	107.008
H10	C3	H11	108.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.420
2	C	-0.254
3	C	-0.048
4	O	-0.596
5	H	0.134
6	H	0.128
7	H	0.171
8	H	0.152
9	H	0.129
10	H	0.124
11	H	0.127
12	H	0.352

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

	x	y	z	Total
	0.765	1.055	1.192	1.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.329	-0.056	2.344
y	-0.056	-26.882	-0.739
z	2.344	-0.739	-26.668

Traceless
	x	y	z
x	4.446	-0.056	2.344
y	-0.056	-2.383	-0.739
z	2.344	-0.739	-2.063

Polar
3z²-r²	-4.125
x²-y²	4.552
xy	-0.056
xz	2.344
yz	-0.739

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

	x	y	z
x	6.126	-0.114	0.170
y	-0.114	5.389	0.077
z	0.170	0.077	5.038

<r²> (average value of r²) Å²

<r²>	96.569
(<r²>)^1/2	9.827

	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: B97D3/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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