CCCBDB calculation results Page

using model chemistry: B97D3/3-21G*

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 B97D3/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B97D3/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/3-21G*

	hartrees
Energy at 0K	-193.168457
Energy at 298.15K
HF Energy	-193.168457
Nuclear repulsion energy	131.511689

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 B97D3/3-21G*

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	3407	3407	1.84	150.05	0.32	0.48
2	A	3104	3104	21.23	26.12	0.71	0.83
3	A	3066	3066	58.08	46.42	0.57	0.73
4	A	3046	3046	13.16	89.65	0.69	0.82
5	A	3007	3007	33.01	106.05	0.09	0.17
6	A	2996	2996	31.78	85.60	0.07	0.12
7	A	2940	2940	79.79	85.16	0.75	0.86
8	A	2912	2912	67.75	96.53	0.14	0.25
9	A	1555	1555	5.49	2.94	0.54	0.70
10	A	1553	1553	4.46	19.25	0.74	0.85
11	A	1532	1532	9.96	30.22	0.75	0.86
12	A	1510	1510	4.30	17.04	0.74	0.85
13	A	1443	1443	7.28	1.91	0.72	0.83
14	A	1412	1412	6.65	3.59	0.72	0.84
15	A	1382	1382	0.43	6.19	0.75	0.86
16	A	1337	1337	13.11	16.77	0.74	0.85
17	A	1263	1263	12.29	7.45	0.74	0.85
18	A	1246	1246	19.16	18.60	0.71	0.83
19	A	1139	1139	3.72	4.98	0.66	0.80
20	A	1109	1109	3.79	2.25	0.57	0.73
21	A	1022	1022	18.40	2.81	0.71	0.83
22	A	951	951	38.38	0.57	0.48	0.65
23	A	929	929	31.79	4.06	0.71	0.83
24	A	849	849	2.95	9.94	0.18	0.31
25	A	777	777	2.22	1.50	0.40	0.58
26	A	477	477	8.05	0.49	0.53	0.69
27	A	332	332	10.42	0.48	0.67	0.80
28	A	262	262	107.42	8.00	0.74	0.85
29	A	245	245	11.88	1.05	0.74	0.85
30	A	162	162	8.97	0.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23481.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23481.9 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 B97D3/3-21G*

A	B	C
0.44805	0.17537	0.14528

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

Geometric Data calculated at B97D3/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.502	-0.545	0.140
C2	-0.649	0.664	-0.301
C3	0.764	0.586	0.297
O4	1.355	-0.656	-0.230
H5	-2.482	-0.546	-0.358
H6	-1.664	-0.523	1.230
H7	-0.960	-1.464	-0.114
H8	-0.552	0.673	-1.397
H9	-1.116	1.612	0.012
H10	0.687	0.573	1.402
H11	1.348	1.479	0.002
H12	2.222	-0.790	0.248

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5450	2.5376	2.8835	1.0997	1.1018	1.0969	2.1798	2.1952	2.7636	3.4988	3.7337
C2	1.5450		1.5359	2.4008	2.1976	2.1875	2.1594	1.1006	1.1015	2.1666	2.1777	3.2647
C3	2.5376	1.5359		1.4728	3.4996	2.8276	2.7101	2.1467	2.1602	1.1078	1.1072	2.0054
O4	2.8835	2.4008	1.4728		3.8412	3.3564	2.4551	2.6005	3.3624	2.1494	2.1475	0.9991
H5	1.0997	2.1976	3.4996	3.8412		1.7869	1.7946	2.5082	2.5805	3.7945	4.3475	4.7494
H6	1.1018	2.1875	2.8276	3.3564	1.7869		1.7859	3.0935	2.5183	2.6001	3.8194	4.0169
H7	1.0969	2.1594	2.7101	2.4551	1.7946	1.7859		2.5256	3.0825	3.0274	3.7422	3.2728
H8	2.1798	1.1006	2.1467	2.6005	2.5082	3.0935	2.5256		1.7849	3.0628	2.4935	3.5412
H9	2.1952	1.1015	2.1602	3.3624	2.5805	2.5183	3.0825	1.7849		2.5026	2.4673	4.1189
H10	2.7636	2.1666	1.1078	2.1494	3.7945	2.6001	3.0274	3.0628	2.5026		1.7934	2.3546
H11	3.4988	2.1777	1.1072	2.1475	4.3475	3.8194	3.7422	2.4935	2.4673	1.7934		2.4442
H12	3.7337	3.2647	2.0054	0.9991	4.7494	4.0169	3.2728	3.5412	4.1189	2.3546	2.4442

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	110.903	C1	C2	H8	109.825
C1	C2	H9	110.981	C2	C1	H5	111.279
C2	C1	H6	110.352	C2	C1	H7	108.454
C2	C3	O4	105.849	C2	C3	H10	108.994
C2	C3	H11	109.898	C3	C2	H8	107.876
C3	C2	H9	108.867	C3	O4	H12	106.882
O4	C3	H10	112.020	O4	C3	H11	111.908
H5	C1	H6	108.524	H5	C1	H7	109.564
H6	C1	H7	108.628	H8	C2	H9	108.297
H10	C3	H11	108.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.573
2	C	-0.412
3	C	-0.156
4	O	-0.536
5	H	0.188
6	H	0.183
7	H	0.222
8	H	0.212
9	H	0.189
10	H	0.173
11	H	0.176
12	H	0.335

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

	x	y	z	Total
	0.888	0.822	1.134	1.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.577	-0.375	2.209
y	-0.375	-26.602	-0.685
z	2.209	-0.685	-26.455

Traceless
	x	y	z
x	3.952	-0.375	2.209
y	-0.375	-2.086	-0.685
z	2.209	-0.685	-1.866

Polar
3z²-r²	-3.732
x²-y²	4.025
xy	-0.375
xz	2.209
yz	-0.685

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

	x	y	z
x	5.864	-0.091	0.196
y	-0.091	5.133	0.040
z	0.196	0.040	4.768

<r²> (average value of r²) Å²

<r²>	94.722
(<r²>)^1/2	9.733

	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: B97D3/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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