CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-37.681489
Energy at 298.15K	-37.690302
Nuclear repulsion energy	75.478041

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3574	2.93
2	A'	3115	3016	77.70
3	A'	3058	2962	32.33
4	A'	3027	2931	55.15
5	A'	2995	2901	78.78
6	A'	1528	1480	8.61
7	A'	1517	1469	4.54
8	A'	1506	1458	2.18
9	A'	1441	1396	8.10
10	A'	1425	1380	3.38
11	A'	1348	1305	1.89
12	A'	1240	1201	37.28
13	A'	1088	1054	17.28
14	A'	1058	1025	11.39
15	A'	994	962	85.31
16	A'	885	857	5.90
17	A'	441	427	13.85
18	A'	265	256	6.65
19	A"	3127	3028	155.58
20	A"	3092	2994	5.19
21	A"	3044	2948	66.46
22	A"	1511	1464	11.27
23	A"	1311	1270	0.76
24	A"	1251	1212	0.07
25	A"	1165	1128	0.66
26	A"	901	873	2.37
27	A"	775	751	5.02
28	A"	276	267	167.98
29	A"	223	216	2.76
30	A"	115	111	9.47

Unscaled Zero Point Vibrational Energy (zpe) 23705.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 22956.4 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/CEP-31G

A	B	C
0.85546	0.12221	0.11392

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.473	1.255	0.000
C2	0.000	0.752	0.000
C3	0.078	-0.788	0.000
O4	1.510	-1.151	0.000
H5	-1.510	2.358	0.000
H6	-2.020	0.900	0.894
H7	-2.020	0.900	-0.894
H8	0.535	1.131	0.888
H9	0.535	1.131	-0.888
H10	-0.423	-1.200	0.900
H11	-0.423	-1.200	-0.900
H12	1.619	-2.129	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5564	2.5649	3.8317	1.1040	1.1061	1.1061	2.1993	2.1993	2.8172	2.8172	4.5835
C2	1.5564		1.5422	2.4288	2.2044	2.2134	2.2134	1.1042	1.1042	2.1906	2.1906	3.3046
C3	2.5649	1.5422		1.4771	3.5242	2.8368	2.8368	2.1639	2.1639	1.1094	1.1094	2.0426
O4	3.8317	2.4288	1.4771		4.6291	4.1784	4.1784	2.6353	2.6353	2.1328	2.1328	0.9845
H5	1.1040	2.2044	3.5242	4.6291		1.7847	1.7847	2.5450	2.5450	3.8275	3.8275	5.4702
H6	1.1061	2.2134	2.8368	4.1784	1.7847		1.7875	2.5652	3.1235	2.6375	3.1899	4.8177
H7	1.1061	2.2134	2.8368	4.1784	1.7847	1.7875		3.1235	2.5652	3.1899	2.6375	4.8177
H8	2.1993	1.1042	2.1639	2.6353	2.5450	2.5652	3.1235		1.7766	2.5201	3.0903	3.5485
H9	2.1993	1.1042	2.1639	2.6353	2.5450	3.1235	2.5652	1.7766		3.0903	2.5201	3.5485
H10	2.8172	2.1906	1.1094	2.1328	3.8275	2.6375	3.1899	2.5201	3.0903		1.8008	2.4173
H11	2.8172	2.1906	1.1094	2.1328	3.8275	3.1899	2.6375	3.0903	2.5201	1.8008		2.4173
H12	4.5835	3.3046	2.0426	0.9845	5.4702	4.8177	4.8177	3.5485	3.5485	2.4173	2.4173

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	111.736	C1	C2	H8	110.354
C1	C2	H9	110.354	C2	C1	H5	110.764
C2	C1	H6	111.348	C2	C1	H7	111.348
C2	C3	O4	107.087	C2	C3	H10	110.339
C2	C3	H11	110.339	C3	C2	H8	108.571
C3	C2	H9	108.571	C3	O4	H12	110.551
O4	C3	H10	110.285	O4	C3	H11	110.285
H5	C1	H6	107.705	H5	C1	H7	107.705
H6	C1	H7	107.802	H8	C2	H9	107.116
H10	C3	H11	108.509

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	-0.089
3	C	-0.262
4	O	-0.439
5	H	0.165
6	H	0.131
7	H	0.131
8	H	0.130
9	H	0.130
10	H	0.126
11	H	0.126
12	H	0.318

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

	x	y	z	Total
	-1.662	-1.118	0.000	2.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.233	-0.884	0.000
y	-0.884	-21.049	0.000
z	0.000	0.000	-26.180

Traceless
	x	y	z
x	-6.618	-0.884	0.000
y	-0.884	7.157	0.000
z	0.000	0.000	-0.539

Polar
3z²-r²	-1.079
x²-y²	-9.184
xy	-0.884
xz	0.000
yz	0.000

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

	x	y	z
x	5.734	-0.744	0.000
y	-0.744	5.880	0.000
z	0.000	0.000	4.479

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-37.681406
Energy at 298.15K
HF Energy	-37.681406
Nuclear repulsion energy	76.773232

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/CEP-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	3696	3579	4.14	141.46	0.30	0.46
2	A	3141	3042	60.30	29.52	0.69	0.82
3	A	3111	3013	126.55	49.48	0.56	0.72
4	A	3089	2991	22.25	90.66	0.75	0.85
5	A	3053	2956	107.08	103.31	0.31	0.48
6	A	3037	2941	42.88	247.26	0.09	0.17
7	A	3028	2933	47.66	41.69	0.18	0.30
8	A	2995	2900	81.54	102.83	0.14	0.25
9	A	1524	1475	0.24	9.91	0.74	0.85
10	A	1521	1473	14.65	4.02	0.75	0.86
11	A	1504	1457	10.51	21.08	0.75	0.86
12	A	1488	1441	5.20	17.38	0.74	0.85
13	A	1436	1391	7.18	3.19	0.10	0.18
14	A	1419	1374	4.97	1.52	0.60	0.75
15	A	1385	1341	1.46	1.37	0.62	0.77
16	A	1314	1272	10.57	24.51	0.72	0.83
17	A	1250	1210	2.01	10.89	0.73	0.84
18	A	1222	1183	28.95	10.43	0.74	0.85
19	A	1148	1112	4.00	2.96	0.39	0.56
20	A	1103	1068	0.35	5.65	0.56	0.72
21	A	1068	1035	36.48	7.60	0.61	0.76
22	A	953	923	69.56	5.30	0.62	0.77
23	A	924	895	10.97	2.77	0.69	0.82
24	A	863	836	0.86	16.08	0.13	0.23
25	A	772	748	1.75	1.42	0.37	0.54
26	A	462	447	10.49	0.29	0.61	0.76
27	A	320	310	17.61	1.08	0.58	0.74
28	A	267	259	156.01	8.70	0.74	0.85
29	A	217	210	4.17	0.11	0.70	0.83
30	A	138	133	11.19	0.37	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23722.9 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 22973.2 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 B3LYP/CEP-31G

A	B	C
0.45802	0.16574	0.13975

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.557	-0.531	0.136
C2	-0.647	0.648	-0.309
C3	0.765	0.576	0.310
O4	1.408	-0.648	-0.217
H5	-2.550	-0.468	-0.343
H6	-1.707	-0.523	1.232
H7	-1.096	-1.493	-0.139
H8	-0.542	0.650	-1.409
H9	-1.104	1.615	-0.020
H10	0.701	0.527	1.416
H11	1.358	1.467	0.024
H12	2.315	-0.747	0.152

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5542	2.5772	2.9875	1.1048	1.1068	1.1019	2.1934	2.1988	2.8024	3.5354	3.8774
C2	1.5542		1.5433	2.4317	2.2064	2.2073	2.1950	1.1047	1.1074	2.1929	2.1915	3.3067
C3	2.5772	1.5433		1.4793	3.5359	2.8576	2.8187	2.1600	2.1636	1.1094	1.1083	2.0439
O4	2.9875	2.4317	1.4793		3.9642	3.4373	2.6439	2.6282	3.3867	2.1326	2.1295	0.9842
H5	1.1048	2.2064	3.5359	3.9642		1.7877	1.7911	2.5338	2.5561	3.8278	4.3764	4.8982
H6	1.1068	2.2073	2.8576	3.4373	1.7877		1.7876	3.1162	2.5507	2.6329	3.8489	4.1700
H7	1.1019	2.1950	2.8187	2.6439	1.7911	1.7876		2.5522	3.1108	3.1195	3.8489	3.5039
H8	2.1934	1.1047	2.1600	2.6282	2.5338	3.1162	2.5522		1.7819	3.0887	2.5160	3.5425
H9	2.1988	1.1074	2.1636	3.3867	2.5561	2.5507	3.1108	1.7819		2.5504	2.4669	4.1591
H10	2.8024	2.1929	1.1094	2.1326	3.8278	2.6329	3.1195	3.0887	2.5504		1.8037	2.4138
H11	3.5354	2.1915	1.1083	2.1295	4.3764	3.8489	3.8489	2.5160	2.4669	1.8037		2.4154
H12	3.8774	3.3067	2.0439	0.9842	4.8982	4.1700	3.5039	3.5425	4.1591	2.4138	2.4154

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	112.614	C1	C2	H8	110.005
C1	C2	H9	110.269	C2	C1	H5	111.020
C2	C1	H6	110.973	C2	C1	H7	110.298
C2	C3	O4	107.104	C2	C3	H10	110.447
C2	C3	H11	110.400	C3	C2	H8	108.172
C3	C2	H9	108.295	C3	O4	H12	110.511
O4	C3	H10	110.108	O4	C3	H11	109.933
H5	C1	H6	107.866	H5	C1	H7	108.517
H6	C1	H7	108.063	H8	C2	H9	107.315
H10	C3	H11	108.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.482
2	C	-0.098
3	C	-0.253
4	O	-0.464
5	H	0.155
6	H	0.119
7	H	0.178
8	H	0.127
9	H	0.116
10	H	0.128
11	H	0.154
12	H	0.320

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

	x	y	z	Total
	0.740	1.345	1.254	1.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.211	0.118	2.234
y	0.118	-26.966	-0.657
z	2.234	-0.657	-26.520

Traceless
	x	y	z
x	4.532	0.118	2.234
y	0.118	-2.600	-0.657
z	2.234	-0.657	-1.932

Polar
3z²-r²	-3.864
x²-y²	4.755
xy	0.118
xz	2.234
yz	-0.657

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

	x	y	z
x	6.071	-0.060	0.168
y	-0.060	5.235	0.069
z	0.168	0.069	4.720

<r²> (average value of r²) Å²

<r²>	83.370
(<r²>)^1/2	9.131

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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