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 B3PW91/6-311G*

	hartrees
Energy at 0K	-194.321671
Energy at 298.15K	-194.330615
Nuclear repulsion energy	130.571694

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3683	10.09
2	A'	3113	2997	39.78
3	A'	3048	2934	34.43
4	A'	3035	2921	31.37
5	A'	2969	2858	70.41
6	A'	1539	1481	4.63
7	A'	1519	1463	6.61
8	A'	1503	1447	0.78
9	A'	1474	1419	1.50
10	A'	1421	1368	2.50
11	A'	1356	1306	14.25
12	A'	1274	1226	60.55
13	A'	1108	1066	8.39
14	A'	1082	1042	81.55
15	A'	1055	1015	15.18
16	A'	895	862	6.96
17	A'	459	442	11.73
18	A'	272	262	4.62
19	A"	3106	2990	83.01
20	A"	3080	2965	1.88
21	A"	2997	2885	63.76
22	A"	1515	1458	9.98
23	A"	1331	1282	0.15
24	A"	1276	1229	0.09
25	A"	1190	1145	1.43
26	A"	906	872	3.49
27	A"	769	740	1.06
28	A"	299	288	140.04
29	A"	233	224	2.18
30	A"	128	123	5.05

Unscaled Zero Point Vibrational Energy (zpe) 23887.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 22996.3 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 B3PW91/6-311G*

A	B	C
0.89266	0.12719	0.11872

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.440	1.236	0.000
C2	0.000	0.736	0.000
C3	0.096	-0.776	0.000
O4	1.468	-1.132	0.000
H5	-1.479	2.328	0.000
H6	-1.987	0.889	0.883
H7	-1.987	0.889	-0.883
H8	0.536	1.113	0.877
H9	0.536	1.113	-0.877
H10	-0.417	-1.181	0.888
H11	-0.417	-1.181	-0.888
H12	1.534	-2.091	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5244	2.5310	3.7506	1.0931	1.0950	1.0950	2.1658	2.1658	2.7705	2.7705	4.4629
C2	1.5244		1.5148	2.3760	2.1736	2.1798	2.1798	1.0954	1.0954	2.1527	2.1527	3.2165
C3	2.5310	1.5148		1.4182	3.4809	2.8090	2.8090	2.1292	2.1292	1.1018	1.1018	1.9494
O4	3.7506	2.3760	1.4182		4.5457	4.0995	4.0995	2.5847	2.5847	2.0839	2.0839	0.9611
H5	1.0931	2.1736	3.4809	4.5457		1.7630	1.7630	2.5117	2.5117	3.7723	3.7723	5.3492
H6	1.0950	2.1798	2.8090	4.0995	1.7630		1.7658	2.5333	3.0848	2.5984	3.1443	4.6972
H7	1.0950	2.1798	2.8090	4.0995	1.7630	1.7658		3.0848	2.5333	3.1443	2.5984	4.6972
H8	2.1658	1.0954	2.1292	2.5847	2.5117	2.5333	3.0848		1.7546	2.4840	3.0472	3.4690
H9	2.1658	1.0954	2.1292	2.5847	2.5117	3.0848	2.5333	1.7546		3.0472	2.4840	3.4690
H10	2.7705	2.1527	1.1018	2.0839	3.7723	2.5984	3.1443	2.4840	3.0472		1.7754	2.3288
H11	2.7705	2.1527	1.1018	2.0839	3.7723	3.1443	2.5984	3.0472	2.4840	1.7754		2.3288
H12	4.4629	3.2165	1.9494	0.9611	5.3492	4.6972	4.6972	3.4690	3.4690	2.3288	2.3288

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	112.772	C1	C2	H8	110.454
C1	C2	H9	110.454	C2	C1	H5	111.212
C2	C1	H6	111.597	C2	C1	H7	111.597
C2	C3	O4	108.166	C2	C3	H10	109.707
C2	C3	H11	109.707	C3	C2	H8	108.246
C3	C2	H9	108.246	C3	O4	H12	108.502
O4	C3	H10	110.951	O4	C3	H11	110.951
H5	C1	H6	107.363	H5	C1	H7	107.363
H6	C1	H7	107.480	H8	C2	H9	106.432
H10	C3	H11	107.356

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.662
2	C	-0.457
3	C	-0.175
4	O	-0.575
5	H	0.228
6	H	0.216
7	H	0.216
8	H	0.224
9	H	0.224
10	H	0.186
11	H	0.186
12	H	0.389

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

	x	y	z	Total
	-1.130	-1.122	0.000	1.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.614	-1.153	0.000
y	-1.153	-21.532	0.000
z	0.000	0.000	-26.559

Traceless
	x	y	z
x	-5.568	-1.153	0.000
y	-1.153	6.554	0.000
z	0.000	0.000	-0.986

Polar
3z²-r²	-1.973
x²-y²	-8.082
xy	-1.153
xz	0.000
yz	0.000

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

	x	y	z
x	6.027	-0.516	0.000
y	-0.516	6.206	0.000
z	0.000	0.000	5.162

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-194.321951
Energy at 298.15K
HF Energy	-194.321951
Nuclear repulsion energy	132.852748

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3686	11.97
2	A	3132	3015	29.80
3	A	3104	2988	58.53
4	A	3074	2959	24.87
5	A	3039	2926	31.84
6	A	3037	2924	53.23
7	A	3001	2889	59.66
8	A	2970	2860	76.31
9	A	1535	1477	2.86
10	A	1523	1466	9.36
11	A	1508	1452	9.70
12	A	1486	1430	4.01
13	A	1467	1413	2.27
14	A	1419	1366	5.99
15	A	1385	1333	0.66
16	A	1340	1290	26.94
17	A	1281	1233	1.03
18	A	1259	1212	44.16
19	A	1167	1123	6.55
20	A	1131	1089	13.34
21	A	1081	1041	43.54
22	A	998	961	44.80
23	A	931	897	2.80
24	A	877	844	2.57
25	A	776	747	0.73
26	A	479	461	9.48
27	A	332	320	18.39
28	A	273	263	123.51
29	A	225	217	2.26
30	A	150	144	6.48

Unscaled Zero Point Vibrational Energy (zpe) 23903.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 23011.8 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 B3PW91/6-311G*

A	B	C
0.48220	0.17146	0.14480

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.537	-0.513	0.127
C2	-0.631	0.641	-0.286
C3	0.768	0.542	0.290
O4	1.377	-0.635	-0.217
H5	-2.526	-0.426	-0.332
H6	-1.679	-0.537	1.213
H7	-1.106	-1.469	-0.174
H8	-0.548	0.679	-1.378
H9	-1.065	1.598	0.028
H10	0.715	0.513	1.391
H11	1.349	1.434	0.010
H12	2.243	-0.730	0.188

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5240	2.5401	2.9373	1.0937	1.0955	1.0917	2.1603	2.1651	2.7789	3.4830	3.7869
C2	1.5240		1.5162	2.3800	2.1750	2.1757	2.1656	1.0962	1.0969	2.1543	2.1529	3.2193
C3	2.5401	1.5162		1.4189	3.4890	2.8289	2.7874	2.1294	2.1314	1.1021	1.1008	1.9504
O4	2.9373	2.3800	1.4189		3.9103	3.3757	2.6197	2.6037	3.3179	2.0835	2.0811	0.9608
H5	1.0937	2.1750	3.4890	3.9103		1.7662	1.7692	2.4956	2.5222	3.7891	4.3113	4.8067
H6	1.0955	2.1757	2.8289	3.3757	1.7662		1.7665	3.0783	2.5180	2.6204	3.8079	4.0581
H7	1.0917	2.1656	2.7874	2.6197	1.7692	1.7665		2.5255	3.0741	3.1132	3.8059	3.4482
H8	2.1603	1.0962	2.1294	2.6037	2.4956	3.0783	2.5255		1.7578	3.0482	2.4680	3.4969
H9	2.1651	1.0969	2.1314	3.3179	2.5222	2.5180	3.0741	1.7578		2.4907	2.4191	4.0481
H10	2.7789	2.1543	1.1021	2.0835	3.7891	2.6204	3.1132	3.0482	2.4907		1.7770	2.3074
H11	3.4830	2.1529	1.1008	2.0811	4.3113	3.8079	3.8059	2.4680	2.4191	1.7770		2.3483
H12	3.7869	3.2193	1.9504	0.9608	4.8067	4.0581	3.4482	3.4969	4.0481	2.3074	2.3483

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	113.338	C1	C2	H8	109.999
C1	C2	H9	110.341	C2	C1	H5	111.314
C2	C1	H6	111.264	C2	C1	H7	110.691
C2	C3	O4	108.316	C2	C3	H10	109.716
C2	C3	H11	109.684	C3	C2	H8	108.118
C3	C2	H9	108.235	C3	O4	H12	108.555
O4	C3	H10	110.849	O4	C3	H11	110.733
H5	C1	H6	107.566	H5	C1	H7	108.106
H6	C1	H7	107.743	H8	C2	H9	106.555
H10	C3	H11	107.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.652
2	C	-0.455
3	C	-0.194
4	O	-0.574
5	H	0.218
6	H	0.208
7	H	0.240
8	H	0.224
9	H	0.210
10	H	0.187
11	H	0.196
12	H	0.392

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

	x	y	z	Total
	0.870	0.912	1.057	1.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.519	-0.320	2.093
y	-0.320	-27.167	-0.621
z	2.093	-0.621	-26.822

Traceless
	x	y	z
x	4.475	-0.320	2.093
y	-0.320	-2.496	-0.621
z	2.093	-0.621	-1.979

Polar
3z²-r²	-3.958
x²-y²	4.647
xy	-0.320
xz	2.093
yz	-0.621

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

	x	y	z
x	6.351	0.056	0.149
y	0.056	5.659	0.002
z	0.149	0.002	5.358

<r²> (average value of r²) Å²

<r²>	94.899
(<r²>)^1/2	9.742

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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