CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-194.276833
Energy at 298.15K	-194.285753
Nuclear repulsion energy	130.384421

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3631	14.77
2	A'	3136	3000	32.57
3	A'	3065	2932	30.93
4	A'	3053	2921	25.58
5	A'	2981	2852	64.84
6	A'	1554	1487	4.37
7	A'	1533	1467	5.45
8	A'	1519	1453	0.80
9	A'	1479	1415	4.56
10	A'	1435	1373	1.26
11	A'	1363	1304	10.99
12	A'	1276	1221	58.70
13	A'	1119	1071	19.08
14	A'	1085	1038	74.10
15	A'	1061	1015	7.79
16	A'	899	860	6.56
17	A'	459	439	10.71
18	A'	273	261	4.17
19	A"	3128	2993	67.03
20	A"	3102	2968	3.91
21	A"	3010	2880	67.50
22	A"	1526	1460	7.81
23	A"	1331	1273	0.35
24	A"	1278	1223	0.07
25	A"	1197	1145	1.28
26	A"	909	869	3.27
27	A"	772	738	1.06
28	A"	288	276	127.37
29	A"	234	224	2.29
30	A"	128	123	5.22

Unscaled Zero Point Vibrational Energy (zpe) 23994.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22955.3 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 B3PW91/6-31G*

A	B	C
0.88812	0.12696	0.11846

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	1.234	0.000
C2	0.000	0.739	0.000
C3	0.098	-0.777	0.000
O4	1.472	-1.131	0.000
H5	-1.485	2.329	0.000
H6	-1.988	0.883	0.885
H7	-1.988	0.883	-0.885
H8	0.535	1.119	0.879
H9	0.535	1.119	-0.879
H10	-0.418	-1.181	0.888
H11	-0.418	-1.181	-0.888
H12	1.529	-2.096	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5266	2.5345	3.7544	1.0952	1.0969	1.0969	2.1682	2.1682	2.7701	2.7701	4.4642
C2	1.5266		1.5188	2.3795	2.1756	2.1812	2.1812	1.0971	1.0971	2.1559	2.1559	3.2208
C3	2.5345	1.5188		1.4183	3.4860	2.8094	2.8094	2.1349	2.1349	1.1037	1.1037	1.9460
O4	3.7544	2.3795	1.4183		4.5510	4.1002	4.1002	2.5911	2.5911	2.0886	2.0886	0.9667
H5	1.0952	2.1756	3.4860	4.5510		1.7683	1.7683	2.5131	2.5131	3.7741	3.7741	5.3537
H6	1.0969	2.1812	2.8094	4.1002	1.7683		1.7703	2.5339	3.0878	2.5933	3.1414	4.6936
H7	1.0969	2.1812	2.8094	4.1002	1.7683	1.7703		3.0878	2.5339	3.1414	2.5933	4.6936
H8	2.1682	1.0971	2.1349	2.5911	2.5131	2.5339	3.0878		1.7589	2.4893	3.0528	3.4782
H9	2.1682	1.0971	2.1349	2.5911	2.5131	3.0878	2.5339	1.7589		3.0528	2.4893	3.4782
H10	2.7701	2.1559	1.1037	2.0886	3.7741	2.5933	3.1414	2.4893	3.0528		1.7755	2.3275
H11	2.7701	2.1559	1.1037	2.0886	3.7741	3.1414	2.5933	3.0528	2.4893	1.7755		2.3275
H12	4.4642	3.2208	1.9460	0.9667	5.3537	4.6936	4.6936	3.4782	3.4782	2.3275	2.3275

picture of 1-Propanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.656	C1	C2	H8	110.388
C1	C2	H9	110.388	C2	C1	H5	111.096
C2	C1	H6	111.436	C2	C1	H7	111.436
C2	C3	O4	108.172	C2	C3	H10	109.571
C2	C3	H11	109.571	C3	C2	H8	108.313
C3	C2	H9	108.313	C3	O4	H12	107.861
O4	C3	H10	111.210	O4	C3	H11	111.210
H5	C1	H6	107.541	H5	C1	H7	107.541
H6	C1	H7	107.590	H8	C2	H9	106.563
H10	C3	H11	107.096

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.519
2	C	-0.315
3	C	-0.067
4	O	-0.629
5	H	0.174
6	H	0.166
7	H	0.166
8	H	0.174
9	H	0.174
10	H	0.136
11	H	0.136
12	H	0.404

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

	x	y	z	Total
	-1.104	-1.022	0.000	1.505
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.942	-1.101	0.000
y	-1.101	-21.281	0.000
z	0.000	0.000	-26.267

Traceless
	x	y	z
x	-5.168	-1.101	0.000
y	-1.101	6.324	0.000
z	0.000	0.000	-1.155

Polar
3z²-r²	-2.311
x²-y²	-7.662
xy	-1.101
xz	0.000
yz	0.000

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

	x	y	z
x	5.631	-0.501	0.000
y	-0.501	5.834	0.000
z	0.000	0.000	4.907

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-194.276956
Energy at 298.15K
HF Energy	-194.276956
Nuclear repulsion energy	132.649835

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3633	16.92
2	A	3155	3019	24.35
3	A	3128	2992	47.49
4	A	3096	2962	22.80
5	A	3057	2925	12.86
6	A	3056	2924	58.19
7	A	3015	2884	65.28
8	A	2983	2854	70.13
9	A	1549	1482	3.14
10	A	1535	1469	7.99
11	A	1521	1455	7.85
12	A	1503	1438	2.66
13	A	1474	1410	5.64
14	A	1433	1371	4.08
15	A	1393	1332	1.70
16	A	1341	1283	25.64
17	A	1281	1226	0.68
18	A	1264	1209	43.05
19	A	1173	1122	6.13
20	A	1143	1093	15.61
21	A	1085	1038	40.65
22	A	1005	962	41.43
23	A	935	895	3.03
24	A	880	841	2.17
25	A	780	746	0.63
26	A	480	459	8.11
27	A	330	316	14.42
28	A	266	255	114.34
29	A	225	215	2.14
30	A	148	141	7.46

Unscaled Zero Point Vibrational Energy (zpe) 24014.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22974.2 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 B3PW91/6-31G*

A	B	C
0.48081	0.17103	0.14439

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.514	0.128
C2	-0.633	0.642	-0.286
C3	0.770	0.541	0.289
O4	1.378	-0.637	-0.218
H5	-2.533	-0.421	-0.324
H6	-1.669	-0.543	1.217
H7	-1.109	-1.471	-0.184
H8	-0.553	0.682	-1.380
H9	-1.067	1.599	0.034
H10	0.717	0.516	1.391
H11	1.351	1.437	0.009
H12	2.249	-0.722	0.192

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5263	2.5443	2.9399	1.0957	1.0973	1.0938	2.1630	2.1679	2.7829	3.4885	3.7945
C2	1.5263		1.5203	2.3845	2.1770	2.1770	2.1683	1.0977	1.0984	2.1568	2.1573	3.2248
C3	2.5443	1.5203		1.4189	3.4945	2.8267	2.7935	2.1348	2.1353	1.1039	1.1029	1.9474
O4	2.9399	2.3845	1.4189		3.9180	3.3695	2.6234	2.6114	3.3226	2.0869	2.0857	0.9665
H5	1.0957	2.1770	3.4945	3.9180		1.7709	1.7741	2.5002	2.5218	3.7918	4.3175	4.8190
H6	1.0973	2.1770	2.8267	3.3695	1.7709		1.7709	3.0813	2.5207	2.6163	3.8079	4.0545
H7	1.0938	2.1683	2.7935	2.6234	1.7741	1.7709		2.5249	3.0781	3.1242	3.8130	3.4613
H8	2.1630	1.0977	2.1348	2.6114	2.5002	3.0813	2.5249		1.7624	3.0530	2.4745	3.5065
H9	2.1679	1.0984	2.1353	3.3226	2.5218	2.5207	3.0781	1.7624		2.4890	2.4230	4.0508
H10	2.7829	2.1568	1.1039	2.0869	3.7918	2.6163	3.1242	3.0530	2.4890		1.7776	2.3066
H11	3.4885	2.1573	1.1029	2.0857	4.3175	3.8079	3.8130	2.4745	2.4230	1.7776		2.3452
H12	3.7945	3.2248	1.9474	0.9665	4.8190	4.0545	3.4613	3.5065	4.0508	2.3066	2.3452

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	113.253	C1	C2	H8	109.959
C1	C2	H9	110.304	C2	C1	H5	111.195
C2	C1	H6	111.096	C2	C1	H7	110.611
C2	C3	O4	108.389	C2	C3	H10	109.525
C2	C3	H11	109.621	C3	C2	H8	108.174
C3	C2	H9	108.173	C3	O4	H12	107.939
O4	C3	H10	111.005	O4	C3	H11	110.971
H5	C1	H6	107.711	H5	C1	H7	108.248
H6	C1	H7	107.844	H8	C2	H9	106.741
H10	C3	H11	107.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.508
2	C	-0.318
3	C	-0.074
4	O	-0.625
5	H	0.163
6	H	0.158
7	H	0.192
8	H	0.173
9	H	0.157
10	H	0.136
11	H	0.140
12	H	0.405

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

	x	y	z	Total
	0.788	0.856	0.989	1.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.217	-0.254	2.025
y	-0.254	-26.702	-0.586
z	2.025	-0.586	-26.417

Traceless
	x	y	z
x	4.342	-0.254	2.025
y	-0.254	-2.385	-0.586
z	2.025	-0.586	-1.958

Polar
3z²-r²	-3.915
x²-y²	4.485
xy	-0.254
xz	2.025
yz	-0.586

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

	x	y	z
x	5.997	-0.007	0.126
y	-0.007	5.309	0.028
z	0.126	0.028	5.044

<r²> (average value of r²) Å²

<r²>	94.867
(<r²>)^1/2	9.740

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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