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 PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.124427
Energy at 298.15K	-194.133204
Nuclear repulsion energy	129.429119

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3695	19.40
2	A'	3054	3034	28.88
3	A'	2978	2959	32.26
4	A'	2966	2947	26.56
5	A'	2901	2882	63.88
6	A'	1446	1436	4.75
7	A'	1433	1423	3.80
8	A'	1419	1409	1.36
9	A'	1383	1374	2.25
10	A'	1339	1330	0.96
11	A'	1283	1275	11.72
12	A'	1217	1209	32.12
13	A'	1057	1050	5.11
14	A'	1041	1034	30.73
15	A'	1014	1007	76.01
16	A'	865	859	3.43
17	A'	446	443	10.29
18	A'	265	263	3.51
19	A"	3043	3023	58.61
20	A"	3017	2997	3.81
21	A"	2936	2917	43.11
22	A"	1423	1414	7.35
23	A"	1260	1252	0.22
24	A"	1207	1199	0.01
25	A"	1128	1121	0.37
26	A"	862	856	1.36
27	A"	735	730	1.09
28	A"	280	278	100.84
29	A"	218	217	0.95
30	A"	112	111	5.66

Unscaled Zero Point Vibrational Energy (zpe) 23021.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 22871.6 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/aug-cc-pVTZ

A	B	C
0.87451	0.12535	0.11698

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	1.242	0.000
C2	0.000	0.743	0.000
C3	0.092	-0.777	0.000
O4	1.482	-1.143	0.000
H5	-1.489	2.347	0.000
H6	-1.999	0.889	0.894
H7	-1.999	0.889	-0.894
H8	0.539	1.128	0.888
H9	0.539	1.128	-0.888
H10	-0.422	-1.187	0.899
H11	-0.422	-1.187	-0.899
H12	1.540	-2.114	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5323	2.5397	3.7789	1.1053	1.1074	1.1074	2.1803	2.1803	2.7858	2.7858	4.4937
C2	1.5323		1.5233	2.3990	2.1877	2.1946	2.1946	1.1077	1.1077	2.1708	2.1708	3.2457
C3	2.5397	1.5233		1.4380	3.5006	2.8186	2.8186	2.1486	2.1486	1.1137	1.1137	1.9708
O4	3.7789	2.3990	1.4380		4.5829	4.1287	4.1287	2.6142	2.6142	2.1067	2.1067	0.9725
H5	1.1053	2.1877	3.5006	4.5829		1.7847	1.7847	2.5271	2.5271	3.7986	3.7986	5.3912
H6	1.1074	2.1946	2.8186	4.1287	1.7847		1.7873	2.5493	3.1104	2.6063	3.1633	4.7262
H7	1.1074	2.1946	2.8186	4.1287	1.7847	1.7873		3.1104	2.5493	3.1633	2.6063	4.7262
H8	2.1803	1.1077	2.1486	2.6142	2.5271	2.5493	3.1104		1.7766	2.5061	3.0781	3.5066
H9	2.1803	1.1077	2.1486	2.6142	2.5271	3.1104	2.5493	1.7766		3.0781	2.5061	3.5066
H10	2.7858	2.1708	1.1137	2.1067	3.7986	2.6063	3.1633	2.5061	3.0781		1.7980	2.3491
H11	2.7858	2.1708	1.1137	2.1067	3.7986	3.1633	2.6063	3.0781	2.5061	1.7980		2.3491
H12	4.4937	3.2457	1.9708	0.9725	5.3912	4.7262	4.7262	3.5066	3.5066	2.3491	2.3491

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	112.434	C1	C2	H8	110.319
C1	C2	H9	110.319	C2	C1	H5	111.045
C2	C1	H6	111.469	C2	C1	H7	111.469
C2	C3	O4	108.186	C2	C3	H10	109.842
C2	C3	H11	109.842	C3	C2	H8	108.472
C3	C2	H9	108.472	C3	O4	H12	108.137
O4	C3	H10	110.661	O4	C3	H11	110.661
H5	C1	H6	107.526	H5	C1	H7	107.526
H6	C1	H7	107.605	H8	C2	H9	106.629
H10	C3	H11	107.650

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.588
2	C	0.652
3	C	0.986
4	O	-0.447
5	H	-0.226
6	H	-0.188
7	H	-0.188
8	H	-0.276
9	H	-0.276
10	H	-0.360
11	H	-0.360
12	H	0.097

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

	x	y	z	Total
	-1.156	-0.816	0.000	1.415
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.315	-0.848	0.000
y	-0.848	-22.667	0.000
z	0.000	0.000	-27.239

Traceless
	x	y	z
x	-5.362	-0.848	0.000
y	-0.848	6.110	0.000
z	0.000	0.000	-0.748

Polar
3z²-r²	-1.496
x²-y²	-7.648
xy	-0.848
xz	0.000
yz	0.000

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

	x	y	z
x	7.661	-0.696	0.000
y	-0.696	7.580	0.000
z	0.000	0.000	6.411

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.175291
Energy at 298.15K
HF Energy	-194.175291
Nuclear repulsion energy	131.948112

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/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	3722	3698	23.18	124.71	0.22	0.36
2	A	3049	3029	20.83	38.78	0.75	0.86
3	A	3029	3009	39.58	62.47	0.53	0.69
4	A	2993	2974	19.12	89.60	0.66	0.80
5	A	2964	2945	37.01	114.70	0.05	0.09
6	A	2961	2942	31.65	221.36	0.03	0.05
7	A	2927	2908	39.81	103.40	0.75	0.86
8	A	2895	2877	64.13	153.55	0.07	0.14
9	A	1460	1451	3.14	3.57	0.66	0.79
10	A	1454	1445	7.31	2.46	0.72	0.84
11	A	1441	1432	7.69	6.94	0.74	0.85
12	A	1420	1411	3.36	6.99	0.75	0.86
13	A	1390	1381	4.86	0.54	0.49	0.66
14	A	1354	1345	3.48	0.25	0.48	0.65
15	A	1327	1318	1.10	0.80	0.72	0.83
16	A	1279	1271	15.80	4.53	0.74	0.85
17	A	1223	1215	0.10	3.12	0.73	0.84
18	A	1203	1195	28.20	3.02	0.19	0.32
19	A	1117	1110	3.05	1.59	0.18	0.30
20	A	1078	1071	13.09	3.41	0.53	0.69
21	A	1038	1031	33.43	2.37	0.69	0.82
22	A	948	942	61.15	2.71	0.72	0.84
23	A	893	887	2.03	0.32	0.61	0.76
24	A	847	841	1.40	10.42	0.09	0.16
25	A	744	739	0.90	0.25	0.47	0.64
26	A	460	457	7.70	0.27	0.42	0.59
27	A	314	312	5.49	0.46	0.36	0.52
28	A	233	231	93.96	1.96	0.73	0.84
29	A	211	210	1.60	0.09	0.37	0.54
30	A	136	135	9.60	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23054.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 22904.4 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.47988	0.16793	0.14250

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.514	0.129
C2	-0.636	0.635	-0.294
C3	0.763	0.546	0.296
O4	1.401	-0.635	-0.218
H5	-2.549	-0.414	-0.322
H6	-1.680	-0.536	1.222
H7	-1.135	-1.482	-0.179
H8	-0.547	0.664	-1.392
H9	-1.069	1.601	0.013
H10	0.702	0.502	1.400
H11	1.343	1.447	0.024
H12	2.277	-0.708	0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5292	2.5518	2.9753	1.0987	1.1006	1.0976	2.1704	2.1723	2.7798	3.4983	3.8343
C2	1.5292		1.5210	2.4011	2.1819	2.1813	2.1776	1.1018	1.1019	2.1628	2.1626	3.2439
C3	2.5518	1.5210		1.4366	3.5033	2.8278	2.8175	2.1399	2.1331	1.1071	1.1055	1.9683
O4	2.9753	2.4011	1.4366		3.9569	3.4018	2.6733	2.6190	3.3390	2.0973	2.0964	0.9696
H5	1.0987	2.1819	3.5033	3.9569		1.7759	1.7775	2.5127	2.5221	3.7910	4.3279	4.8618
H6	1.1006	2.1813	2.8278	3.4018	1.7759		1.7760	3.0910	2.5296	2.6039	3.8084	4.0927
H7	1.0976	2.1776	2.8175	2.6733	1.7775	1.7760		2.5339	3.0888	3.1305	3.8415	3.5178
H8	2.1704	1.1018	2.1399	2.6190	2.5127	3.0910	2.5339		1.7668	3.0630	2.4879	3.5160
H9	2.1723	1.1019	2.1331	3.3390	2.5221	2.5296	3.0888	1.7668		2.5037	2.4171	4.0690
H10	2.7798	2.1628	1.1071	2.0973	3.7910	2.6039	3.1305	3.0630	2.5037		1.7886	2.3256
H11	3.4983	2.1626	1.1055	2.0964	4.3279	3.8084	3.8415	2.4879	2.4171	1.7886		2.3544
H12	3.8343	3.2439	1.9683	0.9696	4.8618	4.0927	3.5178	3.5160	4.0690	2.3256	2.3544

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	113.566	C1	C2	H8	110.107
C1	C2	H9	110.248	C2	C1	H5	111.200
C2	C1	H6	111.035	C2	C1	H7	110.919
C2	C3	O4	108.518	C2	C3	H10	109.758
C2	C3	H11	109.837	C3	C2	H8	108.293
C3	C2	H9	107.762	C3	O4	H12	108.210
O4	C3	H10	110.409	O4	C3	H11	110.436
H5	C1	H6	107.698	H5	C1	H7	108.053
H6	C1	H7	107.788	H8	C2	H9	106.595
H10	C3	H11	107.878

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.700
2	C	-0.121
3	C	-0.094
4	O	-0.419
5	H	0.180
6	H	0.187
7	H	0.236
8	H	0.157
9	H	0.138
10	H	0.182
11	H	0.162
12	H	0.093

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

	x	y	z	Total
	0.568	0.931	0.924	1.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.588	-0.141	2.005
y	-0.141	-27.754	-0.557
z	2.005	-0.557	-27.372

Traceless
	x	y	z
x	3.975	-0.141	2.005
y	-0.141	-2.274	-0.557
z	2.005	-0.557	-1.701

Polar
3z²-r²	-3.403
x²-y²	4.166
xy	-0.141
xz	2.005
yz	-0.557

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

	x	y	z
x	7.816	0.100	0.078
y	0.100	7.050	-0.012
z	0.078	-0.012	6.611

<r²> (average value of r²) Å²

<r²>	96.589
(<r²>)^1/2	9.828

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

using model chemistry: PBEPBE/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: PBEPBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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