CCCBDB calculation results Page

using model chemistry: B97D3/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at B97D3/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-194.243004
Energy at 298.15K
HF Energy	-194.243004
Nuclear repulsion energy	131.861302

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-pVDZ

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	3710	3679	16.26	123.24	0.30	0.46
2	A	3081	3055	27.37	47.51	0.75	0.86
3	A	3054	3028	52.16	66.01	0.60	0.75
4	A	3018	2992	27.02	103.55	0.72	0.84
5	A	2980	2954	15.63	218.32	0.02	0.03
6	A	2977	2952	67.36	46.40	0.26	0.41
7	A	2919	2894	77.99	108.72	0.74	0.85
8	A	2888	2864	82.41	129.07	0.10	0.19
9	A	1467	1455	2.77	6.23	0.64	0.78
10	A	1458	1446	5.74	7.73	0.75	0.86
11	A	1440	1428	6.43	19.63	0.75	0.86
12	A	1425	1413	2.66	15.43	0.75	0.86
13	A	1418	1406	3.86	1.88	0.40	0.57
14	A	1367	1356	2.65	2.72	0.74	0.85
15	A	1338	1327	3.22	1.42	0.74	0.85
16	A	1295	1284	21.70	11.74	0.75	0.85
17	A	1233	1222	3.94	10.40	0.72	0.84
18	A	1226	1215	29.04	3.75	0.53	0.69
19	A	1127	1118	4.33	1.16	0.32	0.48
20	A	1093	1084	10.69	2.76	0.64	0.78
21	A	1049	1040	34.65	2.81	0.73	0.84
22	A	964	956	55.20	3.77	0.75	0.86
23	A	907	899	2.41	0.49	0.66	0.80
24	A	856	848	1.63	9.63	0.17	0.29
25	A	763	756	0.95	0.55	0.54	0.71
26	A	471	467	7.12	0.30	0.43	0.60
27	A	328	325	5.50	0.24	0.48	0.65
28	A	247	245	91.60	4.54	0.74	0.85
29	A	227	225	3.64	0.28	0.73	0.84
30	A	148	146	7.37	0.17	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23236.1 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 23038.6 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-pVDZ

A	B	C
0.47437	0.16923	0.14316

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.545	-0.516	0.130
C2	-0.635	0.643	-0.292
C3	0.771	0.545	0.294
O4	1.388	-0.637	-0.226
H5	-2.541	-0.440	-0.343
H6	-1.692	-0.526	1.228
H7	-1.096	-1.482	-0.157
H8	-0.548	0.673	-1.395
H9	-1.073	1.612	0.020
H10	0.709	0.512	1.407
H11	1.354	1.455	0.023
H12	2.242	-0.737	0.225

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5325	2.5535	2.9573	1.1049	1.1071	1.1035	2.1767	2.1823	2.7869	3.5078	3.7946
C2	1.5325		1.5269	2.3949	2.1922	2.1890	2.1782	1.1078	1.1079	2.1697	2.1720	3.2321
C3	2.5535	1.5269		1.4308	3.5140	2.8443	2.7930	2.1474	2.1481	1.1153	1.1141	1.9516
O4	2.9573	2.3949	1.4308		3.9356	3.4074	2.6247	2.6142	3.3425	2.1087	2.1073	0.9707
H5	1.1049	2.1922	3.5140	3.9356		1.7873	1.7911	2.5139	2.5486	3.8114	4.3472	4.8254
H6	1.1071	2.1890	2.8443	3.4074	1.7873		1.7851	3.1032	2.5326	2.6218	3.8286	4.0648
H7	1.1035	2.1782	2.7930	2.6247	1.7911	1.7851		2.5455	3.0989	3.1114	3.8294	3.4414
H8	2.1767	1.1078	2.1474	2.6142	2.5139	3.1032	2.5455		1.7774	3.0754	2.4984	3.5211
H9	2.1823	1.1079	2.1481	3.3425	2.5486	2.5326	3.0989	1.7774		2.5112	2.4321	4.0673
H10	2.7869	2.1697	1.1153	2.1087	3.8114	2.6218	3.1114	3.0754	2.5112		1.7947	2.3033
H11	3.5078	2.1720	1.1141	2.1073	4.3472	3.8286	3.8294	2.4984	2.4321	1.7947		2.3734
H12	3.7946	3.2321	1.9516	0.9707	4.8254	4.0648	3.4414	3.5211	4.0673	2.3033	2.3734

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	113.160	C1	C2	H8	110.013
C1	C2	H9	110.447	C2	C1	H5	111.410
C2	C1	H6	111.023	C2	C1	H7	110.383
C2	C3	O4	108.092	C2	C3	H10	109.420
C2	C3	H11	109.668	C3	C2	H8	108.129
C3	C2	H9	108.175	C3	O4	H12	107.161
O4	C3	H10	111.232	O4	C3	H11	111.192
H5	C1	H6	107.794	H5	C1	H7	108.393
H6	C1	H7	107.705	H8	C2	H9	106.676
H10	C3	H11	107.224

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.015
2	C	-0.044
3	C	0.124
4	O	-0.261
5	H	0.011
6	H	0.011
7	H	0.030
8	H	0.016
9	H	0.002
10	H	-0.004
11	H	-0.004
12	H	0.135

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

	x	y	z	Total
	0.733	0.703	0.936	1.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.954	-0.408	1.948
y	-0.408	-26.891	-0.564
z	1.948	-0.564	-26.632

Traceless
	x	y	z
x	3.807	-0.408	1.948
y	-0.408	-2.097	-0.564
z	1.948	-0.564	-1.710

Polar
3z²-r²	-3.420
x²-y²	3.936
xy	-0.408
xz	1.948
yz	-0.564

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

	x	y	z
x	6.566	0.068	0.178
y	0.068	5.800	-0.005
z	0.178	-0.005	5.457

<r²> (average value of r²) Å²

<r²>	95.898
(<r²>)^1/2	9.793

	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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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