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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-194.086966
Energy at 298.15K	-194.095782
Nuclear repulsion energy	129.629934

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3585	6.00
2	A'	3064	3013	30.01
3	A'	2987	2938	37.22
4	A'	2980	2931	17.80
5	A'	2889	2841	68.96
6	A'	1508	1484	4.66
7	A'	1490	1465	4.69
8	A'	1475	1451	0.98
9	A'	1433	1409	4.75
10	A'	1390	1367	1.10
11	A'	1321	1299	9.45
12	A'	1242	1221	50.70
13	A'	1084	1066	11.10
14	A'	1048	1031	54.10
15	A'	1034	1017	33.58
16	A'	876	861	6.37
17	A'	447	440	10.22
18	A'	266	261	3.86
19	A"	3053	3002	59.41
20	A"	3024	2974	6.73
21	A"	2914	2865	71.24
22	A"	1483	1459	7.61
23	A"	1290	1269	0.41
24	A"	1236	1216	0.00
25	A"	1159	1140	0.85
26	A"	884	870	3.21
27	A"	754	742	1.26
28	A"	277	272	116.68
29	A"	230	226	2.33
30	A"	125	123	5.16

Unscaled Zero Point Vibrational Energy (zpe) 23302.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 22917.5 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 PBEPBEultrafine/6-31G*

A	B	C
0.87552	0.12580	0.11734

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	1.241	0.000
C2	0.000	0.741	0.000
C3	0.097	-0.781	0.000
O4	1.481	-1.135	0.000
H5	-1.490	2.343	0.000
H6	-1.997	0.886	0.891
H7	-1.997	0.886	-0.891
H8	0.540	1.124	0.886
H9	0.540	1.124	-0.886
H10	-0.428	-1.186	0.895
H11	-0.428	-1.186	-0.895
H12	1.526	-2.112	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5324	2.5449	3.7720	1.1028	1.1048	1.1048	2.1800	2.1800	2.7804	2.7804	4.4820
C2	1.5324		1.5256	2.3907	2.1873	2.1920	2.1920	1.1054	1.1054	2.1676	2.1676	3.2357
C3	2.5449	1.5256		1.4286	3.5038	2.8216	2.8216	2.1467	2.1467	1.1135	1.1135	1.9527
O4	3.7720	2.3907	1.4286		4.5742	4.1207	4.1207	2.6025	2.6025	2.1088	2.1088	0.9774
H5	1.1028	2.1873	3.5038	4.5742		1.7810	1.7810	2.5280	2.5280	3.7920	3.7920	5.3795
H6	1.1048	2.1920	2.8216	4.1207	1.7810		1.7824	2.5481	3.1065	2.5996	3.1539	4.7115
H7	1.1048	2.1920	2.8216	4.1207	1.7810	1.7824		3.1065	2.5481	3.1539	2.5996	4.7115
H8	2.1800	1.1054	2.1467	2.6025	2.5280	2.5481	3.1065		1.7716	2.5041	3.0725	3.4964
H9	2.1800	1.1054	2.1467	2.6025	2.5280	3.1065	2.5481	1.7716		3.0725	2.5041	3.4964
H10	2.7804	2.1676	1.1135	2.1088	3.7920	2.5996	3.1539	2.5041	3.0725		1.7892	2.3401
H11	2.7804	2.1676	1.1135	2.1088	3.7920	3.1539	2.5996	3.0725	2.5041	1.7892		2.3401
H12	4.4820	3.2357	1.9527	0.9774	5.3795	4.7115	4.7115	3.4964	3.4964	2.3401	2.3401

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	112.652	C1	C2	H8	110.424
C1	C2	H9	110.424	C2	C1	H5	111.154
C2	C1	H6	111.409	C2	C1	H7	111.409
C2	C3	O4	107.999	C2	C3	H10	109.446
C2	C3	H11	109.446	C3	C2	H8	108.298
C3	C2	H9	108.298	C3	O4	H12	107.009
O4	C3	H10	111.506	O4	C3	H11	111.506
H5	C1	H6	107.562	H5	C1	H7	107.562
H6	C1	H7	107.545	H8	C2	H9	106.522
H10	C3	H11	106.918

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.492
2	C	-0.287
3	C	-0.072
4	O	-0.584
5	H	0.163
6	H	0.157
7	H	0.157
8	H	0.161
9	H	0.161
10	H	0.125
11	H	0.125
12	H	0.385

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

	x	y	z	Total
	-1.021	-0.989	0.000	1.422
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.924	-1.148	0.000
y	-1.148	-21.533	0.000
z	0.000	0.000	-26.461

Traceless
	x	y	z
x	-4.927	-1.148	0.000
y	-1.148	6.159	0.000
z	0.000	0.000	-1.232

Polar
3z²-r²	-2.464
x²-y²	-7.391
xy	-1.148
xz	0.000
yz	0.000

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

	x	y	z
x	5.839	-0.565	0.000
y	-0.565	6.069	0.000
z	0.000	0.000	5.009

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-194.087242
Energy at 298.15K
HF Energy	-194.087242
Nuclear repulsion energy	131.915043

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 PBEPBEultrafine/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	3648	3588	7.67	127.45	0.31	0.47
2	A	3080	3029	22.72	40.61	0.75	0.86
3	A	3055	3005	43.08	57.85	0.60	0.75
4	A	3019	2969	22.15	86.83	0.72	0.84
5	A	2985	2936	28.89	94.49	0.04	0.08
6	A	2980	2931	34.85	117.33	0.07	0.13
7	A	2922	2874	72.12	90.41	0.73	0.85
8	A	2894	2846	72.42	105.99	0.12	0.21
9	A	1502	1477	3.48	7.22	0.62	0.77
10	A	1493	1468	7.34	10.55	0.75	0.85
11	A	1477	1452	8.05	23.93	0.75	0.86
12	A	1458	1434	2.97	18.47	0.75	0.85
13	A	1426	1403	5.73	3.03	0.66	0.79
14	A	1385	1362	3.95	5.21	0.73	0.85
15	A	1347	1325	2.14	1.78	0.75	0.85
16	A	1302	1281	24.22	17.43	0.74	0.85
17	A	1238	1217	0.50	10.28	0.75	0.86
18	A	1228	1208	34.76	8.96	0.66	0.80
19	A	1136	1117	4.18	1.80	0.50	0.66
20	A	1103	1085	12.35	2.97	0.54	0.70
21	A	1053	1036	35.47	2.78	0.72	0.84
22	A	971	955	50.32	3.74	0.75	0.86
23	A	908	893	2.94	0.35	0.71	0.83
24	A	859	845	2.06	8.68	0.21	0.35
25	A	758	745	0.77	0.55	0.64	0.78
26	A	467	460	7.51	0.28	0.46	0.63
27	A	323	318	11.67	0.60	0.63	0.77
28	A	258	254	104.36	5.14	0.74	0.85
29	A	220	217	2.24	0.08	0.65	0.79
30	A	146	144	8.08	0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23320.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 22935.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.47370	0.16985	0.14330

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.543	-0.517	0.130
C2	-0.636	0.645	-0.289
C3	0.773	0.547	0.291
O4	1.382	-0.642	-0.222
H5	-2.542	-0.433	-0.331
H6	-1.679	-0.538	1.227
H7	-1.101	-1.480	-0.173
H8	-0.553	0.681	-1.392
H9	-1.072	1.610	0.028
H10	0.714	0.523	1.402
H11	1.356	1.452	0.011
H12	2.254	-0.727	0.212

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5324	2.5533	2.9489	1.1033	1.1052	1.1018	2.1752	2.1812	2.7912	3.5060	3.8035
C2	1.5324		1.5266	2.3942	2.1900	2.1878	2.1781	1.1059	1.1064	2.1676	2.1699	3.2378
C3	2.5533	1.5266		1.4304	3.5118	2.8397	2.7988	2.1461	2.1458	1.1134	1.1123	1.9549
O4	2.9489	2.3942	1.4304		3.9310	3.3881	2.6216	2.6197	3.3405	2.1071	2.1064	0.9772
H5	1.1033	2.1900	3.5118	3.9310		1.7837	1.7874	2.5146	2.5428	3.8099	4.3429	4.8351
H6	1.1052	2.1878	2.8397	3.3881	1.7837		1.7829	3.1002	2.5339	2.6231	3.8272	4.0660
H7	1.1018	2.1781	2.7988	2.6216	1.7874	1.7829		2.5409	3.0969	3.1280	3.8295	3.4601
H8	2.1752	1.1059	2.1461	2.6197	2.5146	3.1002	2.5409		1.7749	3.0717	2.4909	3.5258
H9	2.1812	1.1064	2.1458	3.3405	2.5428	2.5339	3.0969	1.7749		2.5020	2.4333	4.0693
H10	2.7912	2.1676	1.1134	2.1071	3.8099	2.6231	3.1280	3.0717	2.5020		1.7919	2.3131
H11	3.5060	2.1699	1.1123	2.1064	4.3429	3.8272	3.8295	2.4909	2.4333	1.7919		2.3648
H12	3.8035	3.2378	1.9549	0.9772	4.8351	4.0660	3.4601	3.5258	4.0693	2.3131	2.3648

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	113.161	C1	C2	H8	110.019
C1	C2	H9	110.459	C2	C1	H5	111.345
C2	C1	H6	111.053	C2	C1	H7	110.487
C2	C3	O4	108.084	C2	C3	H10	109.379
C2	C3	H11	109.623	C3	C2	H8	108.153
C3	C2	H9	108.109	C3	O4	H12	107.067
O4	C3	H10	111.248	O4	C3	H11	111.254
H5	C1	H6	107.741	H5	C1	H7	108.304
H6	C1	H7	107.776	H8	C2	H9	106.701
H10	C3	H11	107.237

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.481
2	C	-0.290
3	C	-0.077
4	O	-0.581
5	H	0.154
6	H	0.149
7	H	0.181
8	H	0.161
9	H	0.145
10	H	0.125
11	H	0.129
12	H	0.386

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

	x	y	z	Total
	0.769	0.771	0.958	1.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.488	-0.340	2.008
y	-0.340	-26.829	-0.588
z	2.008	-0.588	-26.578

Traceless
	x	y	z
x	4.216	-0.340	2.008
y	-0.340	-2.296	-0.588
z	2.008	-0.588	-1.920

Polar
3z²-r²	-3.839
x²-y²	4.342
xy	-0.340
xz	2.008
yz	-0.588

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

	x	y	z
x	6.236	-0.009	0.150
y	-0.009	5.477	0.030
z	0.150	0.030	5.170

<r²> (average value of r²) Å²

<r²>	95.668
(<r²>)^1/2	9.781

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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