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 PBEPBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.168733
Energy at 298.15K
HF Energy	-194.168733
Nuclear repulsion energy	129.885799

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 PBEPBE/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	263	260	3.53
2	A'	445	441	10.61
3	A'	865	858	4.79
4	A'	1011	1002	62.32
5	A'	1032	1024	46.69
6	A'	1061	1052	5.04
7	A'	1217	1207	35.64
8	A'	1295	1285	7.35
9	A'	1357	1346	1.77
10	A'	1394	1382	2.50
11	A'	1442	1430	1.28
12	A'	1455	1443	3.92
13	A'	1470	1458	5.41
14	A'	2889	2865	60.77
15	A'	2959	2935	14.55
16	A'	2964	2940	40.93
17	A'	3037	3012	28.03
18	A'	3746	3715	21.44
19	A"	116	115	6.17
20	A"	222	220	3.66
21	A"	249	247	101.20
22	A"	740	734	1.36
23	A"	869	862	1.50
24	A"	1140	1130	0.49
25	A"	1219	1209	0.00
26	A"	1272	1261	0.21
27	A"	1449	1437	8.12
28	A"	2916	2892	40.68
29	A"	2997	2972	5.55
30	A"	3026	3001	54.15

Unscaled Zero Point Vibrational Energy (zpe) 23056.4 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 22867.3 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 PBEPBE/6-311+G(3df,2p)

A	B	C
0.88229	0.12602	0.11760

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

Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-1.496	2.331	0.000
H2	-1.994	0.879	0.888
H3	-1.994	0.879	-0.888
C4	-1.449	1.234	0.000
H5	0.535	1.129	0.882
H6	0.535	1.129	-0.882
C7	0.000	0.744	0.000
H8	-0.418	-1.179	0.893
H9	-0.418	-1.179	-0.893
C10	0.095	-0.773	0.000
H11	1.539	-2.107	0.000
O12	1.479	-1.140	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	O12
H1		1.7728	1.7728	1.0981	2.5200	2.5200	2.1812	3.7796	3.7796	3.4886	5.3767	4.5719
H2	1.7728		1.7750	1.1002	2.5405	3.0963	2.1863	2.5925	3.1450	2.8073	4.7099	4.1138
H3	1.7728	1.7750		1.1002	3.0963	2.5405	2.1863	3.1450	2.5925	2.8073	4.7099	4.1138
C4	1.0981	1.1002	1.1002		2.1735	2.1735	1.5294	2.7723	2.7723	2.5324	4.4820	3.7694
H5	2.5200	2.5405	3.0963	2.1735		1.7650	1.1011	2.4969	3.0637	2.1421	3.5006	2.6108
H6	2.5200	3.0963	2.5405	2.1735	1.7650		1.1011	3.0637	2.4969	2.1421	3.5006	2.6108
C7	2.1812	2.1863	2.1863	1.5294	1.1011	1.1011		2.1616	2.1616	1.5204	3.2399	2.3953
H8	3.7796	2.5925	3.1450	2.7723	2.4969	3.0637	2.1616		1.7858	1.1071	2.3424	2.0970
H9	3.7796	3.1450	2.5925	2.7723	3.0637	2.4969	2.1616	1.7858		1.1071	2.3424	2.0970
C10	3.4886	2.8073	2.8073	2.5324	2.1421	2.1421	1.5204	1.1071	1.1071		1.9655	1.4317
H11	5.3767	4.7099	4.7099	4.4820	3.5006	3.5006	3.2399	2.3424	2.3424	1.9655		0.9687
O12	4.5719	4.1138	4.1138	3.7694	2.6108	2.6108	2.3953	2.0970	2.0970	1.4317	0.9687

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	59.959	C1	C2	H8	118.750
C1	C2	H9	96.444	C2	C1	H5	70.113
C2	C1	H6	90.599	C2	C1	H7	66.203
C2	C3	O4	36.224	C2	C3	H10	71.570
C2	C3	H11	79.138	C3	C2	H8	90.118
C3	C2	H9	55.520	C3	O4	H12	100.453
O4	C3	H10	64.307	O4	C3	H11	71.406
H5	C1	H6	40.998	H5	C1	H7	25.821
H6	C1	H7	25.821	H8	C2	H9	34.598
H10	C3	H11	7.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	H	0.114
2	H	0.127
3	H	0.127
4	C	-0.396
5	H	0.116
6	H	0.116
7	C	-0.101
8	H	0.115
9	H	0.115
10	C	0.044
11	H	0.216
12	O	-0.595

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

	x	y	z	Total
	-1.169	-0.844	0.000	1.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.180	-0.876	0.000
y	-0.876	-22.434	0.000
z	0.000	0.000	-27.156

Traceless
	x	y	z
x	-5.384	-0.876	0.000
y	-0.876	6.234	0.000
z	0.000	0.000	-0.849

Polar
3z²-r²	-1.699
x²-y²	-7.745
xy	-0.876
xz	0.000
yz	0.000

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

	x	y	z
x	7.405	-0.703	0.000
y	-0.703	7.317	0.000
z	0.000	0.000	6.184

<r²> (average value of r²) Å²

<r²>	108.154
(<r²>)^1/2	10.400

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.168724
Energy at 298.15K
HF Energy	-194.168724
Nuclear repulsion energy	132.014461

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 PBEPBE/6-311+G(3df,2p)

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	3748	3717	23.93	116.58	0.24	0.39
2	A	3048	3023	21.18	38.50	0.75	0.86
3	A	3028	3003	40.03	60.91	0.54	0.70
4	A	2992	2967	19.25	86.66	0.67	0.80
5	A	2962	2938	32.19	126.30	0.04	0.07
6	A	2958	2934	35.99	177.93	0.03	0.06
7	A	2923	2899	40.38	101.10	0.75	0.86
8	A	2892	2868	64.27	136.23	0.08	0.14
9	A	1463	1451	3.28	3.38	0.73	0.84
10	A	1457	1445	7.49	2.61	0.74	0.85
11	A	1443	1431	8.06	7.18	0.75	0.86
12	A	1423	1411	3.60	6.74	0.74	0.85
13	A	1391	1380	4.40	0.77	0.32	0.48
14	A	1355	1344	3.52	0.19	0.64	0.78
15	A	1326	1315	1.05	0.81	0.73	0.84
16	A	1278	1267	16.41	4.71	0.74	0.85
17	A	1224	1214	0.20	3.44	0.73	0.85
18	A	1203	1193	28.91	3.08	0.24	0.38
19	A	1118	1109	3.24	1.16	0.15	0.26
20	A	1080	1071	14.61	3.32	0.50	0.66
21	A	1038	1030	33.47	2.60	0.66	0.79
22	A	950	943	59.12	2.63	0.73	0.84
23	A	894	886	1.98	0.30	0.63	0.78
24	A	847	840	1.65	9.95	0.10	0.18
25	A	745	739	0.82	0.27	0.42	0.59
26	A	461	457	7.75	0.24	0.40	0.57
27	A	315	313	5.16	0.37	0.36	0.53
28	A	231	229	98.81	1.85	0.74	0.85
29	A	213	211	1.62	0.07	0.46	0.63
30	A	138	137	9.58	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23071.5 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 22882.3 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 PBEPBE/6-311+G(3df,2p)

A	B	C
0.47985	0.16823	0.14272

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

Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.551	-0.514	0.129
C2	-0.635	0.636	-0.293
C3	0.764	0.545	0.296
O4	1.398	-0.634	-0.218
H5	-2.548	-0.415	-0.322
H6	-1.679	-0.537	1.222
H7	-1.133	-1.481	-0.180
H8	-0.547	0.668	-1.391
H9	-1.068	1.602	0.015
H10	0.703	0.500	1.401
H11	1.345	1.446	0.026
H12	2.273	-0.713	0.189

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5294	2.5509	2.9714	1.0986	1.1006	1.0975	2.1709	2.1730	2.7791	3.4981	3.8293
C2	1.5294		1.5214	2.3988	2.1827	2.1818	2.1778	1.1018	1.1020	2.1630	2.1632	3.2422
C3	2.5509	1.5214		1.4338	3.5032	2.8274	2.8155	2.1405	2.1342	1.1073	1.1057	1.9670
O4	2.9714	2.3988	1.4338		3.9532	3.3984	2.6689	2.6179	3.3371	2.0957	2.0948	0.9685
H5	1.0986	2.1827	3.5032	3.9532		1.7754	1.7771	2.5136	2.5239	3.7907	4.3288	4.8569
H6	1.1006	2.1818	2.8274	3.3984	1.7754		1.7756	3.0915	2.5304	2.6035	3.8086	4.0881
H7	1.0975	2.1778	2.8155	2.6689	1.7771	1.7756		2.5349	3.0894	3.1289	3.8401	3.5106
H8	2.1709	1.1018	2.1405	2.6179	2.5136	3.0915	2.5349		1.7666	3.0634	2.4888	3.5152
H9	2.1730	1.1020	2.1342	3.3371	2.5239	2.5304	3.0894	1.7666		2.5041	2.4186	4.0685
H10	2.7791	2.1630	1.1073	2.0957	3.7907	2.6035	3.1289	3.0634	2.5041		1.7883	2.3250
H11	3.4981	2.1632	1.1057	2.0948	4.3288	3.8086	3.8401	2.4888	2.4186	1.7883		2.3553
H12	3.8293	3.2422	1.9670	0.9685	4.8569	4.0881	3.5106	3.5152	4.0685	2.3250	2.3553

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	113.469	C1	C2	H8	110.128
C1	C2	H9	110.281	C2	C1	H5	111.247
C2	C1	H6	111.062	C2	C1	H7	110.925
C2	C3	O4	108.493	C2	C3	H10	109.736
C2	C3	H11	109.841	C3	C2	H8	108.308
C3	C2	H9	107.815	C3	O4	H12	108.375
O4	C3	H10	110.460	O4	C3	H11	110.485
H5	C1	H6	107.662	H5	C1	H7	108.032
H6	C1	H7	107.759	H8	C2	H9	106.572
H10	C3	H11	107.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.387
2	C	-0.165
3	C	0.091
4	O	-0.583
5	H	0.112
6	H	0.123
7	H	0.137
8	H	0.126
9	H	0.115
10	H	0.113
11	H	0.099
12	H	0.218

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

	x	y	z	Total
	0.588	0.937	0.946	1.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.506	-0.138	2.055
y	-0.138	-27.725	-0.577
z	2.055	-0.577	-27.363

Traceless
	x	y	z
x	4.038	-0.138	2.055
y	-0.138	-2.290	-0.577
z	2.055	-0.577	-1.747

Polar
3z²-r²	-3.495
x²-y²	4.219
xy	-0.138
xz	2.055
yz	-0.577

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

	x	y	z
x	7.624	0.094	0.080
y	0.094	6.839	-0.026
z	0.080	-0.026	6.411

<r²> (average value of r²) Å²

<r²>	96.464
(<r²>)^1/2	9.822

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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: PBEPBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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