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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.316765
Energy at 298.15K	-194.325539
HF Energy	-194.316765
Nuclear repulsion energy	129.927839

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3699	19.00
2	A'	3049	3002	37.48
3	A'	2982	2937	41.31
4	A'	2974	2928	26.36
5	A'	2911	2867	65.80
6	A'	1492	1469	4.35
7	A'	1477	1454	2.99
8	A'	1464	1441	1.10
9	A'	1415	1393	4.02
10	A'	1381	1360	1.01
11	A'	1320	1300	4.76
12	A'	1233	1214	37.68
13	A'	1069	1053	2.20
14	A'	1025	1010	42.74
15	A'	997	982	75.00
16	A'	870	856	3.92
17	A'	447	441	10.74
18	A'	270	266	3.65
19	A"	3040	2994	74.05
20	A"	3013	2967	3.82
21	A"	2938	2893	45.62
22	A"	1472	1450	6.49
23	A"	1295	1275	0.15
24	A"	1240	1221	0.01
25	A"	1156	1138	0.60
26	A"	885	871	1.43
27	A"	750	738	1.02
28	A"	240	236	92.61
29	A"	221	218	8.17
30	A"	115	113	6.59

Unscaled Zero Point Vibrational Energy (zpe) 23247.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 22891.9 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 B97D3/aug-cc-pVTZ

A	B	C
0.88512	0.12581	0.11741

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	1.234	0.000
C2	0.000	0.747	0.000
C3	0.095	-0.771	0.000
O4	1.481	-1.143	0.000
H5	-1.499	2.327	0.000
H6	-1.991	0.877	0.885
H7	-1.991	0.877	-0.885
H8	0.530	1.131	0.880
H9	0.530	1.131	-0.880
H10	-0.414	-1.176	0.890
H11	-0.414	-1.176	-0.890
H12	1.536	-2.106	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.5311	3.7749	1.0942	1.0961	1.0961	2.1697	2.1697	2.7701	2.7701	4.4806
C2	1.5304		1.5206	2.4016	2.1779	2.1824	2.1824	1.0964	1.0964	2.1588	2.1588	3.2401
C3	2.5311	1.5206		1.4361	3.4835	2.8012	2.8012	2.1400	2.1400	1.1021	1.1021	1.9649
O4	3.7749	2.4016	1.4361		4.5745	4.1135	4.1135	2.6176	2.6176	2.0942	2.0942	0.9642
H5	1.0942	2.1779	3.4835	4.5745		1.7682	1.7682	2.5140	2.5140	3.7734	3.7734	5.3723
H6	1.0961	2.1824	2.8012	4.1135	1.7682		1.7694	2.5333	3.0872	2.5885	3.1383	4.7031
H7	1.0961	2.1824	2.8012	4.1135	1.7682	1.7694		3.0872	2.5333	3.1383	2.5885	4.7031
H8	2.1697	1.0964	2.1400	2.6176	2.5140	2.5333	3.0872		1.7595	2.4925	3.0567	3.5020
H9	2.1697	1.0964	2.1400	2.6176	2.5140	3.0872	2.5333	1.7595		3.0567	2.4925	3.5020
H10	2.7701	2.1588	1.1021	2.0942	3.7734	2.5885	3.1383	2.4925	3.0567		1.7795	2.3366
H11	2.7701	2.1588	1.1021	2.0942	3.7734	3.1383	2.5885	3.0567	2.4925	1.7795		2.3366
H12	4.4806	3.2401	1.9649	0.9642	5.3723	4.7031	4.7031	3.5020	3.5020	2.3366	2.3366

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	112.116	C1	C2	H8	110.285
C1	C2	H9	110.285	C2	C1	H5	111.070
C2	C1	H6	111.308	C2	C1	H7	111.308
C2	C3	O4	108.603	C2	C3	H10	109.769
C2	C3	H11	109.769	C3	C2	H8	108.632
C3	C2	H9	108.632	C3	O4	H12	108.283
O4	C3	H10	110.510	O4	C3	H11	110.510
H5	C1	H6	107.669	H5	C1	H7	107.669
H6	C1	H7	107.635	H8	C2	H9	106.722
H10	C3	H11	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	C	-0.022
3	C	0.036
4	O	-0.478
5	H	0.116
6	H	0.151
7	H	0.151
8	H	0.113
9	H	0.113
10	H	0.126
11	H	0.126
12	H	0.088

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

	x	y	z	Total
	-1.178	-0.810	0.000	1.430
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.088	-0.769	0.000
y	-0.769	-22.437	0.000
z	0.000	0.000	-26.943

Traceless
	x	y	z
x	-5.398	-0.769	0.000
y	-0.769	6.078	0.000
z	0.000	0.000	-0.680

Polar
3z²-r²	-1.361
x²-y²	-7.651
xy	-0.769
xz	0.000
yz	0.000

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

	x	y	z
x	7.523	-0.687	0.000
y	-0.687	7.431	0.000
z	0.000	0.000	6.301

<r²> (average value of r²) Å²

<r²>	108.135
(<r²>)^1/2	10.399

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.316726
Energy at 298.15K
HF Energy	-194.316726
Nuclear repulsion energy	131.992829

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 B97D3/aug-cc-pVTZ

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	3757	3699	20.92	122.52	0.22	0.36
2	A	3064	3018	29.27	37.06	0.74	0.85
3	A	3041	2994	53.09	64.35	0.53	0.69
4	A	3008	2962	24.71	87.54	0.69	0.81
5	A	2978	2933	36.96	149.61	0.04	0.07
6	A	2977	2931	46.40	187.91	0.04	0.08
7	A	2944	2899	44.65	103.24	0.75	0.86
8	A	2914	2869	70.91	146.23	0.08	0.14
9	A	1486	1463	2.82	3.15	0.66	0.80
10	A	1480	1457	5.78	2.52	0.72	0.84
11	A	1467	1445	6.89	6.92	0.74	0.85
12	A	1448	1426	2.41	7.15	0.75	0.86
13	A	1412	1390	5.82	0.51	0.39	0.56
14	A	1379	1358	1.94	0.19	0.41	0.58
15	A	1351	1330	2.16	0.76	0.73	0.84
16	A	1299	1279	14.58	4.58	0.74	0.85
17	A	1242	1223	0.14	3.09	0.73	0.84
18	A	1222	1204	30.80	2.73	0.21	0.35
19	A	1134	1116	3.20	1.59	0.15	0.26
20	A	1086	1070	4.77	3.11	0.56	0.71
21	A	1035	1020	38.71	2.58	0.65	0.79
22	A	951	936	64.85	3.14	0.71	0.83
23	A	908	894	3.51	0.55	0.72	0.84
24	A	843	830	1.15	11.42	0.09	0.16
25	A	757	746	1.29	0.43	0.29	0.45
26	A	468	461	7.93	0.28	0.45	0.62
27	A	322	317	4.85	0.44	0.30	0.46
28	A	231	228	95.54	1.83	0.73	0.84
29	A	219	215	1.62	0.10	0.41	0.59
30	A	137	135	9.15	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23279.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 22923.5 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 B97D3/aug-cc-pVTZ

A	B	C
0.48193	0.16718	0.14213

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.556	-0.514	0.129
C2	-0.637	0.634	-0.295
C3	0.762	0.545	0.297
O4	1.407	-0.632	-0.218
H5	-2.552	-0.405	-0.312
H6	-1.672	-0.540	1.219
H7	-1.148	-1.478	-0.187
H8	-0.549	0.662	-1.389
H9	-1.068	1.595	0.012
H10	0.699	0.495	1.397
H11	1.339	1.444	0.031
H12	2.277	-0.703	0.191

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5305	2.5539	2.9859	1.0948	1.0965	1.0931	2.1681	2.1681	2.7764	3.4963	3.8382
C2	1.5305		1.5220	2.4057	2.1783	2.1776	2.1753	1.0971	1.0976	2.1603	2.1605	3.2430
C3	2.5539	1.5220		1.4377	3.5006	2.8199	2.8237	2.1392	2.1295	1.1023	1.1010	1.9659
O4	2.9859	2.4057	1.4377		3.9669	3.4001	2.6919	2.6218	3.3379	2.0928	2.0916	0.9640
H5	1.0948	2.1783	3.5006	3.9669		1.7706	1.7718	2.5114	2.5108	3.7809	4.3213	4.8644
H6	1.0965	2.1776	2.8199	3.4001	1.7706		1.7699	3.0831	2.5255	2.5931	3.7967	4.0845
H7	1.0931	2.1753	2.8237	2.6919	1.7718	1.7699		2.5265	3.0805	3.1320	3.8430	3.5318
H8	2.1681	1.0971	2.1392	2.6218	2.5114	3.0831	2.5265		1.7610	3.0568	2.4884	3.5143
H9	2.1681	1.0976	2.1295	3.3379	2.5108	2.5255	3.0805	1.7610		2.5002	2.4123	4.0629
H10	2.7764	2.1603	1.1023	2.0928	3.7809	2.5931	3.1320	3.0568	2.5002		1.7822	2.3194
H11	3.4963	2.1605	1.1010	2.0916	4.3213	3.7967	3.8430	2.4884	2.4123	1.7822		2.3485
H12	3.8382	3.2430	1.9659	0.9640	4.8644	4.0845	3.5318	3.5143	4.0629	2.3194	2.3485

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	113.582	C1	C2	H8	110.109
C1	C2	H9	110.083	C2	C1	H5	111.059
C2	C1	H6	110.902	C2	C1	H7	110.918
C2	C3	O4	108.710	C2	C3	H10	109.775
C2	C3	H11	109.868	C3	C2	H8	108.434
C3	C2	H9	107.657	C3	O4	H12	108.257
O4	C3	H10	110.260	O4	C3	H11	110.253
H5	C1	H6	107.808	H5	C1	H7	108.157
H6	C1	H7	107.863	H8	C2	H9	106.715
H10	C3	H11	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.532
2	C	-0.037
3	C	0.068
4	O	-0.444
5	H	0.114
6	H	0.146
7	H	0.188
8	H	0.112
9	H	0.078
10	H	0.133
11	H	0.096
12	H	0.078

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

	x	y	z	Total
	0.547	0.946	0.938	1.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.511	-0.105	2.028
y	-0.105	-27.587	-0.554
z	2.028	-0.554	-27.170

Traceless
	x	y	z
x	3.868	-0.105	2.028
y	-0.105	-2.247	-0.554
z	2.028	-0.554	-1.621

Polar
3z²-r²	-3.242
x²-y²	4.076
xy	-0.105
xz	2.028
yz	-0.554

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

	x	y	z
x	7.703	0.095	0.074
y	0.095	6.952	-0.010
z	0.074	-0.010	6.517

<r²> (average value of r²) Å²

<r²>	96.608
(<r²>)^1/2	9.829

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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