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

Energy calculated at CCSD=FULL/cc-pVTZ

	hartrees
Energy at 0K	-194.068074
Energy at 298.15K	-194.077067
HF Energy	-193.190866
Nuclear repulsion energy	131.261944

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/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'	3921	3718	29.85
2	A'	3136	2974	31.91
3	A'	3088	2928	24.64
4	A'	3071	2912	25.58
5	A'	3032	2875	50.11
6	A'	1562	1481	4.05
7	A'	1542	1462	4.49
8	A'	1526	1447	0.97
9	A'	1498	1420	2.55
10	A'	1444	1369	1.04
11	A'	1382	1310	8.63
12	A'	1290	1223	50.21
13	A'	1133	1075	28.23
14	A'	1107	1049	62.00
15	A'	1075	1020	10.87
16	A'	912	865	3.99
17	A'	468	443	9.99
18	A'	275	260	3.82
19	A"	3128	2965	65.87
20	A"	3104	2943	0.93
21	A"	3045	2887	38.19
22	A"	1534	1454	6.56
23	A"	1352	1282	0.07
24	A"	1299	1231	0.12
25	A"	1214	1151	1.47
26	A"	920	872	1.94
27	A"	780	740	0.48
28	A"	270	256	101.73
29	A"	242	229	8.17
30	A"	132	125	6.22

Unscaled Zero Point Vibrational Energy (zpe) 24240.1 cm^-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 22982.0 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/cc-pVTZ

A	B	C
0.89888	0.12868	0.12004

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

Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.439	1.214	0.000
C2	0.000	0.736	0.000
C3	0.096	-0.768	0.000
O4	1.467	-1.116	0.000
H5	-1.489	2.298	0.000
H6	-1.971	0.856	0.879
H7	-1.971	0.856	-0.879
H8	0.525	1.114	0.874
H9	0.525	1.114	-0.874
H10	-0.410	-1.167	0.882
H11	-0.410	-1.167	-0.882
H12	1.527	-2.070	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5165	2.5067	3.7244	1.0857	1.0878	1.0878	2.1518	2.1518	2.7394	2.7394	4.4247
C2	1.5165		1.5069	2.3621	2.1580	2.1615	2.1615	1.0871	1.0871	2.1366	2.1366	3.1941
C3	2.5067	1.5069		1.4144	3.4515	2.7715	2.7715	2.1185	2.1185	1.0916	1.0916	1.9345
O4	3.7244	2.3621	1.4144		4.5155	4.0593	4.0593	2.5732	2.5732	2.0738	2.0738	0.9560
H5	1.0857	2.1580	3.4515	4.5155		1.7567	1.7567	2.4940	2.4940	3.7348	3.7348	5.3078
H6	1.0878	2.1615	2.7715	4.0593	1.7567		1.7576	2.5089	3.0606	2.5552	3.1029	4.6439
H7	1.0878	2.1615	2.7715	4.0593	1.7567	1.7576		3.0606	2.5089	3.1029	2.5552	4.6439
H8	2.1518	1.0871	2.1185	2.5732	2.4940	2.5089	3.0606		1.7482	2.4643	3.0257	3.4500
H9	2.1518	1.0871	2.1185	2.5732	2.4940	3.0606	2.5089	1.7482		3.0257	2.4643	3.4500
H10	2.7394	2.1366	1.0916	2.0738	3.7348	2.5552	3.1029	2.4643	3.0257		1.7630	2.3112
H11	2.7394	2.1366	1.0916	2.0738	3.7348	3.1029	2.5552	3.0257	2.4643	1.7630		2.3112
H12	4.4247	3.1941	1.9345	0.9560	5.3078	4.6439	4.6439	3.4500	3.4500	2.3112	2.3112

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.013		C1	C2	H8	110.390
C1	C2	H9	110.390		C2	C1	H5	110.974
C2	C1	H6	111.122		C2	C1	H7	111.122
C2	C3	O4	107.875		C2	C3	H10	109.584
C2	C3	H11	109.584		C3	C2	H8	108.427
C3	C2	H9	108.427		C3	O4	H12	107.825
O4	C3	H10	111.039		O4	C3	H11	111.039
H5	C1	H6	107.847		H5	C1	H7	107.847
H6	C1	H7	107.776		H8	C2	H9	107.035
H10	C3	H11	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/cc-pVTZ

	hartrees
Energy at 0K	-194.068398
Energy at 298.15K
HF Energy	-193.190712
Nuclear repulsion energy	133.558989

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/cc-pVTZ

A	B	C
0.48507	0.17371	0.14667

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

Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.515	0.128
C2	-0.630	0.640	-0.290
C3	0.760	0.542	0.294
O4	1.370	-0.630	-0.217
H5	-2.511	-0.428	-0.319
H6	-1.647	-0.534	1.209
H7	-1.091	-1.461	-0.177
H8	-0.542	0.670	-1.374
H9	-1.067	1.586	0.023
H10	0.695	0.500	1.383
H11	1.337	1.426	0.023
H12	2.234	-0.717	0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5194	2.5222	2.9172	1.0863	1.0884	1.0849	2.1510	2.1525	2.7445	3.4593	3.7646
C2	1.5194		1.5103	2.3699	2.1635	2.1592	2.1540	1.0879	1.0884	2.1389	2.1413	3.2039
C3	2.5222	1.5103		1.4168	3.4660	2.7907	2.7675	2.1196	2.1212	1.0917	1.0900	1.9422
O4	2.9172	2.3699	1.4168		3.8874	3.3384	2.5977	2.5856	3.3026	2.0719	2.0701	0.9554
H5	1.0863	2.1635	3.4660	3.8874		1.7585	1.7617	2.4898	2.5019	3.7466	4.2852	4.7801
H6	1.0884	2.1592	2.7907	3.3384	1.7585		1.7580	3.0573	2.4979	2.5664	3.7623	4.0194
H7	1.0849	2.1540	2.7675	2.5977	1.7617	1.7580		2.5058	3.0539	3.0776	3.7777	3.4262
H8	2.1510	1.0879	2.1196	2.5856	2.4898	3.0573	2.5058		1.7510	3.0268	2.4604	3.4711
H9	2.1525	1.0884	2.1212	3.3026	2.5019	2.4979	3.0539	1.7510		2.4767	2.4096	4.0282
H10	2.7445	2.1389	1.0917	2.0719	3.7466	2.5664	3.0776	3.0268	2.4767		1.7659	2.3013
H11	3.4593	2.1413	1.0900	2.0701	4.2852	3.7623	3.7777	2.4604	2.4096	1.7659		2.3282
H12	3.7646	3.2039	1.9422	0.9554	4.7801	4.0194	3.4262	3.4711	4.0282	2.3013	2.3282

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.709		C1	C2	H8	110.077
C1	C2	H9	110.168		C2	C1	H5	111.173
C2	C1	H6	110.698		C2	C1	H7	110.496
C2	C3	O4	108.077		C2	C3	H10	109.516
C2	C3	H11	109.805		C3	C2	H8	108.233
C3	C2	H9	108.332		C3	O4	H12	108.348
O4	C3	H10	110.702		O4	C3	H11	110.661
H5	C1	H6	107.926		H5	C1	H7	108.463
H6	C1	H7	107.975		H8	C2	H9	107.139
H10	C3	H11	108.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability