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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-194.347502
Energy at 298.15K	-194.356417
Nuclear repulsion energy	130.061766

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3594	10.03
2	A'	3117	2987	36.48
3	A'	3052	2924	34.47
4	A'	3043	2915	23.32
5	A'	2972	2847	63.76
6	A'	1559	1493	4.37
7	A'	1539	1474	4.12
8	A'	1524	1460	0.83
9	A'	1482	1420	5.98
10	A'	1442	1381	0.67
11	A'	1369	1311	7.06
12	A'	1275	1222	61.11
13	A'	1111	1064	5.93
14	A'	1075	1030	84.65
15	A'	1047	1003	10.02
16	A'	895	857	5.92
17	A'	457	438	10.32
18	A'	275	263	4.13
19	A"	3110	2979	75.16
20	A"	3083	2954	4.18
21	A"	2996	2870	67.62
22	A"	1531	1467	6.30
23	A"	1334	1278	0.26
24	A"	1280	1226	0.05
25	A"	1199	1149	1.49
26	A"	912	874	2.99
27	A"	775	743	0.69
28	A"	285	273	122.03
29	A"	235	225	2.79
30	A"	128	123	5.19

Unscaled Zero Point Vibrational Energy (zpe) 23925.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 22920.4 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 B3LYPultrafine/6-31G*

A	B	C
0.88509	0.12618	0.11773

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	1.240	0.000
C2	0.000	0.740	0.000
C3	0.097	-0.780	0.000
O4	1.476	-1.135	0.000
H5	-1.487	2.334	0.000
H6	-1.993	0.889	0.885
H7	-1.993	0.889	-0.885
H8	0.535	1.120	0.880
H9	0.535	1.120	-0.880
H10	-0.418	-1.185	0.888
H11	-0.418	-1.185	-0.888
H12	1.535	-2.102	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5316	2.5429	3.7667	1.0953	1.0971	1.0971	2.1721	2.1721	2.7793	2.7793	4.4795
C2	1.5316		1.5233	2.3865	2.1798	2.1856	2.1856	1.0972	1.0972	2.1606	2.1606	3.2305
C3	2.5429	1.5233		1.4236	3.4939	2.8173	2.8173	2.1391	2.1391	1.1036	1.1036	1.9533
O4	3.7667	2.3865	1.4236		4.5622	4.1124	4.1124	2.5974	2.5974	2.0928	2.0928	0.9690
H5	1.0953	2.1798	3.4939	4.5622		1.7688	1.7688	2.5166	2.5166	3.7830	3.7830	5.3679
H6	1.0971	2.1856	2.8173	4.1124	1.7688		1.7706	2.5379	3.0912	2.6033	3.1497	4.7091
H7	1.0971	2.1856	2.8173	4.1124	1.7688	1.7706		3.0912	2.5379	3.1497	2.6033	4.7091
H8	2.1721	1.0972	2.1391	2.5974	2.5166	2.5379	3.0912		1.7592	2.4942	3.0568	3.4871
H9	2.1721	1.0972	2.1391	2.5974	2.5166	3.0912	2.5379	1.7592		3.0568	2.4942	3.4871
H10	2.7793	2.1606	1.1036	2.0928	3.7830	2.6033	3.1497	2.4942	3.0568		1.7754	2.3338
H11	2.7793	2.1606	1.1036	2.0928	3.7830	3.1497	2.6033	3.0568	2.4942	1.7754		2.3338
H12	4.4795	3.2305	1.9533	0.9690	5.3679	4.7091	4.7091	3.4871	3.4871	2.3338	2.3338

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	112.693	C1	C2	H8	110.343
C1	C2	H9	110.343	C2	C1	H5	111.066
C2	C1	H6	111.423	C2	C1	H7	111.423
C2	C3	O4	108.110	C2	C3	H10	109.634
C2	C3	H11	109.634	C3	C2	H8	108.332
C3	C2	H9	108.332	C3	O4	H12	107.942
O4	C3	H10	111.177	O4	C3	H11	111.177
H5	C1	H6	107.570	H5	C1	H7	107.570
H6	C1	H7	107.593	H8	C2	H9	106.578
H10	C3	H11	107.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	C	-0.254
3	C	-0.022
4	O	-0.619
5	H	0.149
6	H	0.143
7	H	0.143
8	H	0.147
9	H	0.147
10	H	0.114
11	H	0.114
12	H	0.390

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

	x	y	z	Total
	-1.096	-1.006	0.000	1.487
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.114	-1.077	0.000
y	-1.077	-21.534	0.000
z	0.000	0.000	-26.443

Traceless
	x	y	z
x	-5.125	-1.077	0.000
y	-1.077	6.244	0.000
z	0.000	0.000	-1.119

Polar
3z²-r²	-2.238
x²-y²	-7.580
xy	-1.077
xz	0.000
yz	0.000

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

	x	y	z
x	5.630	-0.526	0.000
y	-0.526	5.855	0.000
z	0.000	0.000	4.887

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-194.347721
Energy at 298.15K
HF Energy	-194.347721
Nuclear repulsion energy	132.301105

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 B3LYPultrafine/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	3755	3597	11.91	121.76	0.31	0.48
2	A	3139	3007	27.40	39.41	0.73	0.85
3	A	3110	2979	52.69	57.79	0.59	0.74
4	A	3079	2949	26.76	82.57	0.73	0.84
5	A	3047	2919	20.50	129.65	0.03	0.06
6	A	3044	2916	52.04	81.09	0.14	0.24
7	A	3004	2878	65.56	85.53	0.74	0.85
8	A	2977	2852	67.18	95.75	0.13	0.24
9	A	1553	1487	3.24	7.31	0.66	0.80
10	A	1540	1476	6.56	9.14	0.75	0.86
11	A	1526	1462	6.59	22.63	0.75	0.86
12	A	1509	1446	1.82	19.30	0.75	0.86
13	A	1475	1413	7.43	2.68	0.58	0.73
14	A	1437	1377	2.46	4.12	0.73	0.85
15	A	1399	1340	3.20	1.48	0.75	0.86
16	A	1341	1285	22.66	17.47	0.74	0.85
17	A	1280	1226	0.59	9.83	0.75	0.86
18	A	1264	1211	43.83	7.33	0.70	0.82
19	A	1174	1124	5.70	1.74	0.45	0.62
20	A	1132	1084	7.58	3.35	0.57	0.73
21	A	1073	1028	46.84	2.85	0.69	0.81
22	A	997	955	42.74	4.62	0.74	0.85
23	A	937	897	2.92	0.64	0.74	0.85
24	A	870	833	1.72	9.63	0.19	0.32
25	A	782	749	0.69	0.66	0.53	0.69
26	A	480	460	7.94	0.27	0.48	0.65
27	A	331	317	12.61	0.61	0.60	0.75
28	A	265	253	111.05	4.86	0.74	0.85
29	A	226	217	2.04	0.05	0.61	0.76
30	A	147	141	7.72	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23944.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 22939.0 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 B3LYPultrafine/6-31G*

A	B	C
0.47826	0.16994	0.14350

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.516	0.129
C2	-0.635	0.644	-0.288
C3	0.772	0.545	0.291
O4	1.383	-0.639	-0.218
H5	-2.538	-0.421	-0.322
H6	-1.673	-0.543	1.218
H7	-1.116	-1.473	-0.183
H8	-0.553	0.680	-1.382
H9	-1.069	1.601	0.030
H10	0.718	0.517	1.393
H11	1.353	1.439	0.011
H12	2.257	-0.723	0.191

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5315	2.5525	2.9506	1.0958	1.0974	1.0938	2.1672	2.1718	2.7898	3.4970	3.8078
C2	1.5315		1.5244	2.3920	2.1811	2.1811	2.1730	1.0976	1.0985	2.1616	2.1619	3.2346
C3	2.5525	1.5244		1.4259	3.5021	2.8323	2.8033	2.1387	2.1385	1.1035	1.1024	1.9556
O4	2.9506	2.3920	1.4259		3.9290	3.3784	2.6350	2.6164	3.3305	2.0912	2.0901	0.9688
H5	1.0958	2.1811	3.5021	3.9290		1.7713	1.7747	2.5052	2.5239	3.7981	4.3257	4.8325
H6	1.0974	2.1811	2.8323	3.3784	1.7713		1.7712	3.0847	2.5251	2.6217	3.8137	4.0665
H7	1.0938	2.1730	2.8033	2.6350	1.7747	1.7712		2.5283	3.0816	3.1315	3.8224	3.4758
H8	2.1672	1.0976	2.1387	2.6164	2.5052	3.0847	2.5283		1.7630	3.0568	2.4801	3.5136
H9	2.1718	1.0985	2.1385	3.3305	2.5239	2.5251	3.0816	1.7630		2.4952	2.4278	4.0612
H10	2.7898	2.1616	1.1035	2.0912	3.7981	2.6217	3.1315	3.0568	2.4952		1.7779	2.3135
H11	3.4970	2.1619	1.1024	2.0901	4.3257	3.8137	3.8224	2.4801	2.4278	1.7779		2.3502
H12	3.8078	3.2346	1.9556	0.9688	4.8325	4.0665	3.4758	3.5136	4.0612	2.3135	2.3502

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	113.287	C1	C2	H8	109.941
C1	C2	H9	110.250	C2	C1	H5	111.148
C2	C1	H6	111.052	C2	C1	H7	110.625
C2	C3	O4	108.292	C2	C3	H10	109.641
C2	C3	H11	109.727	C3	C2	H8	108.200
C3	C2	H9	108.136	C3	O4	H12	107.976
O4	C3	H10	110.895	O4	C3	H11	110.869
H5	C1	H6	107.734	H5	C1	H7	108.292
H6	C1	H7	107.859	H8	C2	H9	106.791
H10	C3	H11	107.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.441
2	C	-0.256
3	C	-0.027
4	O	-0.616
5	H	0.139
6	H	0.135
7	H	0.169
8	H	0.146
9	H	0.130
10	H	0.114
11	H	0.117
12	H	0.391

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

	x	y	z	Total
	0.772	0.855	0.977	1.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.463	-0.230	1.999
y	-0.230	-26.895	-0.578
z	1.999	-0.578	-26.594

Traceless
	x	y	z
x	4.281	-0.230	1.999
y	-0.230	-2.366	-0.578
z	1.999	-0.578	-1.915

Polar
3z²-r²	-3.830
x²-y²	4.431
xy	-0.230
xz	1.999
yz	-0.578

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

	x	y	z
x	6.021	-0.026	0.131
y	-0.026	5.300	0.030
z	0.131	0.030	5.024

<r²> (average value of r²) Å²

<r²>	95.450
(<r²>)^1/2	9.770

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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