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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-193.991996
Energy at 298.15K
HF Energy	-193.187774
Nuclear repulsion energy	133.032748

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 CCD/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	3945	3720	38.35
2	A	3154	2975	22.32
3	A	3132	2953	43.54
4	A	3105	2929	17.57
5	A	3071	2896	63.33
6	A	3059	2885	29.80
7	A	3056	2882	3.83
8	A	3022	2850	52.34
9	A	1551	1463	2.88
10	A	1535	1448	7.25
11	A	1521	1435	6.61
12	A	1504	1419	2.22
13	A	1482	1397	4.01
14	A	1439	1357	3.04
15	A	1404	1324	1.00
16	A	1344	1268	20.80
17	A	1296	1222	1.32
18	A	1267	1194	41.40
19	A	1185	1118	7.05
20	A	1151	1085	19.81
21	A	1096	1033	35.45
22	A	1011	954	33.41
23	A	939	886	1.65
24	A	886	836	1.62
25	A	784	739	0.61
26	A	483	455	8.20
27	A	331	312	6.86
28	A	254	240	105.20
29	A	230	217	5.22
30	A	142	133	8.68

Unscaled Zero Point Vibrational Energy (zpe) 24188.7 cm^-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 22812.4 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 CCD/6-311+G(3df,2p)

A	B	C
0.48270	0.17189	0.14530

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.534	-0.515	0.128
C2	-0.631	0.642	-0.292
C3	0.764	0.541	0.296
O4	1.376	-0.632	-0.216
H5	-2.529	-0.412	-0.305
H6	-1.643	-0.547	1.214
H7	-1.117	-1.467	-0.196
H8	-0.545	0.676	-1.380
H9	-1.066	1.594	0.026
H10	0.703	0.495	1.390
H11	1.348	1.426	0.026
H12	2.250	-0.717	0.159

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5265	2.5345	2.9325	1.0904	1.0922	1.0889	2.1615	2.1624	2.7598	3.4765	3.7895
C2	1.5265		1.5175	2.3787	2.1711	2.1696	2.1668	1.0925	1.0932	2.1519	2.1527	3.2178
C3	2.5345	1.5175		1.4185	3.4807	2.7969	2.7952	2.1314	2.1285	1.0965	1.0949	1.9520
O4	2.9325	2.3787	1.4185		3.9123	3.3420	2.6292	2.5995	3.3128	2.0741	2.0727	0.9551
H5	1.0904	2.1711	3.4807	3.9123		1.7641	1.7662	2.5054	2.5048	3.7609	4.3039	4.8114
H6	1.0922	2.1696	2.7969	3.3420	1.7641		1.7643	3.0717	2.5159	2.5735	3.7760	4.0374
H7	1.0889	2.1668	2.7952	2.6292	1.7662	1.7643		2.5147	3.0694	3.1110	3.8078	3.4677
H8	2.1615	1.0925	2.1314	2.5995	2.5054	3.0717	2.5147		1.7579	3.0439	2.4746	3.4822
H9	2.1624	1.0932	2.1285	3.3128	2.5048	2.5159	3.0694	1.7579		2.4896	2.4199	4.0441
H10	2.7598	2.1519	1.0965	2.0741	3.7609	2.5735	3.1110	3.0439	2.4896		1.7736	2.3189
H11	3.4765	2.1527	1.0949	2.0727	4.3039	3.7760	3.8078	2.4746	2.4199	1.7736		2.3297
H12	3.7895	3.2178	1.9520	0.9551	4.8114	4.0374	3.4677	3.4822	4.0441	2.3189	2.3297

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.736		C1	C2	H8	110.138
C1	C2	H9	110.176		C2	C1	H5	111.034
C2	C1	H6	110.803		C2	C1	H7	110.771
C2	C3	O4	108.179		C2	C3	H10	109.766
C2	C3	H11	109.922		C3	C2	H8	108.392
C3	C2	H9	108.133		C3	O4	H12	109.079
O4	C3	H10	110.458		O4	C3	H11	110.446
H5	C1	H6	107.852		H5	C1	H7	108.280
H6	C1	H7	107.979		H8	C2	H9	107.078
H10	C3	H11	108.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability