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

Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-194.088607
Energy at 298.15K
HF Energy	-193.187850
Nuclear repulsion energy	133.273567

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 CCSD=FULL/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	3932	3932	35.06
2	A	3155	3155	22.88
3	A	3131	3131	44.80
4	A	3103	3103	19.50
5	A	3071	3071	59.78
6	A	3062	3062	33.75
7	A	3056	3056	5.85
8	A	3023	3023	52.49
9	A	1551	1551	2.78
10	A	1536	1536	7.39
11	A	1522	1522	6.69
12	A	1505	1505	2.32
13	A	1482	1482	3.85
14	A	1441	1441	3.19
15	A	1406	1406	0.89
16	A	1345	1345	19.41
17	A	1297	1297	1.25
18	A	1267	1267	40.38
19	A	1186	1186	7.24
20	A	1151	1151	20.03
21	A	1099	1099	34.43
22	A	1012	1012	36.32
23	A	941	941	1.65
24	A	890	890	1.49
25	A	785	785	0.65
26	A	484	484	8.17
27	A	332	332	5.94
28	A	251	251	103.51
29	A	231	231	6.75
30	A	142	142	9.27

Unscaled Zero Point Vibrational Energy (zpe) 24194.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24194.4 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 CCSD=FULL/6-311+G(3df,2p)

A	B	C
0.48385	0.17279	0.14598

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.515	0.128
C2	-0.631	0.641	-0.291
C3	0.761	0.541	0.295
O4	1.373	-0.631	-0.216
H5	-2.524	-0.413	-0.302
H6	-1.636	-0.549	1.213
H7	-1.112	-1.465	-0.198
H8	-0.545	0.676	-1.378
H9	-1.066	1.591	0.026
H10	0.701	0.496	1.388
H11	1.345	1.426	0.025
H12	2.244	-0.720	0.164

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5224	2.5273	2.9243	1.0892	1.0912	1.0878	2.1576	2.1586	2.7533	3.4690	3.7789
C2	1.5224		1.5134	2.3740	2.1676	2.1656	2.1628	1.0916	1.0922	2.1476	2.1488	3.2131
C3	2.5273	1.5134		1.4171	3.4733	2.7891	2.7893	2.1272	2.1243	1.0955	1.0939	1.9510
O4	2.9243	2.3740	1.4171		3.9043	3.3322	2.6219	2.5954	3.3077	2.0722	2.0707	0.9551
H5	1.0892	2.1676	3.4733	3.9043		1.7618	1.7640	2.5028	2.5007	3.7531	4.2965	4.8013
H6	1.0912	2.1656	2.7891	3.3322	1.7618		1.7621	3.0674	2.5130	2.5659	3.7681	4.0233
H7	1.0878	2.1628	2.7893	2.6219	1.7640	1.7621		2.5104	3.0652	3.1064	3.8009	3.4576
H8	2.1576	1.0916	2.1272	2.5954	2.5028	3.0674	2.5104		1.7555	3.0393	2.4701	3.4797
H9	2.1586	1.0922	2.1243	3.3077	2.5007	2.5130	3.0652	1.7555		2.4848	2.4160	4.0393
H10	2.7533	2.1476	1.0955	2.0722	3.7531	2.5659	3.1064	3.0393	2.4848		1.7716	2.3148
H11	3.4690	2.1488	1.0939	2.0707	4.2965	3.7681	3.8009	2.4701	2.4160	1.7716		2.3310
H12	3.7789	3.2131	1.9510	0.9551	4.8013	4.0233	3.4576	3.4797	4.0393	2.3148	2.3310

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.710		C1	C2	H8	110.172
C1	C2	H9	110.211		C2	C1	H5	111.102
C2	C1	H6	110.825		C2	C1	H7	110.804
C2	C3	O4	108.165		C2	C3	H10	109.765
C2	C3	H11	109.960		C3	C2	H8	108.404
C3	C2	H9	108.141		C3	O4	H12	109.114
O4	C3	H10	110.470		O4	C3	H11	110.452
H5	C1	H6	107.807		H5	C1	H7	108.240
H6	C1	H7	107.935		H8	C2	H9	107.011
H10	C3	H11	108.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability