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 G3B3

	hartrees
Energy at 0K	-194.179427
Energy at 298.15K	-194.188703
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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3604	10.03
2	A'	3118	2994	36.58
3	A'	3052	2931	34.45
4	A'	3043	2922	23.47
5	A'	2972	2854	63.51
6	A'	1559	1497	4.36
7	A'	1539	1478	4.10
8	A'	1524	1463	0.83
9	A'	1482	1423	5.98
10	A'	1441	1384	0.68
11	A'	1368	1314	7.28
12	A'	1275	1225	61.17
13	A'	1111	1067	5.72
14	A'	1075	1033	84.93
15	A'	1046	1005	9.80
16	A'	894	859	5.86
17	A'	457	439	10.34
18	A'	274	264	4.07
19	A"	3110	2987	75.57
20	A"	3084	2962	3.99
21	A"	2996	2877	67.46
22	A"	1531	1470	6.31
23	A"	1333	1280	0.26
24	A"	1280	1229	0.06
25	A"	1199	1152	1.49
26	A"	912	875	2.97
27	A"	775	744	0.69
28	A"	288	276	122.44
29	A"	235	226	2.50
30	A"	127	122	5.09

Unscaled Zero Point Vibrational Energy (zpe) 23926.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 22976.4 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 B3LYP/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 B3LYP/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 B3LYP/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

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-194.179661
Energy at 298.15K	-194.173124
HF Energy	-194.347722
Nuclear repulsion energy	132.305996

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 B3LYP/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	3606	11.91	121.76	0.31	0.48
2	A	3139	3014	27.40	39.41	0.73	0.85
3	A	3110	2986	52.69	57.79	0.59	0.74
4	A	3079	2956	26.76	82.57	0.73	0.84
5	A	3047	2926	20.50	129.65	0.03	0.06
6	A	3044	2923	52.04	81.09	0.14	0.24
7	A	3004	2885	65.56	85.53	0.74	0.85
8	A	2977	2859	67.18	95.75	0.13	0.24
9	A	1553	1491	3.24	7.31	0.66	0.80
10	A	1540	1479	6.56	9.14	0.75	0.86
11	A	1526	1465	6.59	22.63	0.75	0.86
12	A	1509	1449	1.82	19.30	0.75	0.86
13	A	1475	1417	7.43	2.68	0.58	0.73
14	A	1437	1380	2.46	4.12	0.73	0.85
15	A	1399	1343	3.20	1.48	0.75	0.86
16	A	1341	1288	22.66	17.47	0.74	0.85
17	A	1280	1229	0.59	9.83	0.75	0.86
18	A	1264	1214	43.83	7.33	0.70	0.82
19	A	1174	1127	5.70	1.74	0.45	0.62
20	A	1132	1087	7.58	3.35	0.57	0.73
21	A	1073	1031	46.84	2.85	0.69	0.81
22	A	997	957	42.74	4.62	0.74	0.85
23	A	937	899	2.92	0.64	0.74	0.85
24	A	870	835	1.72	9.63	0.19	0.32
25	A	782	751	0.69	0.66	0.53	0.69
26	A	480	461	7.94	0.27	0.48	0.65
27	A	331	318	12.61	0.61	0.60	0.75
28	A	265	254	111.05	4.86	0.74	0.85
29	A	226	217	2.04	0.05	0.61	0.76
30	A	147	142	7.72	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23944.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 22994.0 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 B3LYP/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 B3LYP/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	113.303	C1	C2	H8	109.948
C1	C2	H9	110.259	C2	C1	H5	111.149
C2	C1	H6	111.061	C2	C1	H7	110.635
C2	C3	O4	108.283	C2	C3	H10	109.632
C2	C3	H11	109.702	C3	C2	H8	108.222
C3	C2	H9	108.093	C3	O4	H12	107.977
O4	C3	H10	110.934	O4	C3	H11	110.889
H5	C1	H6	107.729	H5	C1	H7	108.287
H6	C1	H7	107.848	H8	C2	H9	106.779
H10	C3	H11	107.394

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<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: G3B3

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: G3B3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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