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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.371357
Energy at 298.15K	-194.380269
HF Energy	-194.371357
Nuclear repulsion energy	130.802295

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3746	33.79
2	A'	3131	2996	31.62
3	A'	3066	2933	27.21
4	A'	3050	2917	28.80
5	A'	2998	2868	59.18
6	A'	1536	1469	5.15
7	A'	1515	1450	5.17
8	A'	1502	1437	1.35
9	A'	1464	1401	2.89
10	A'	1417	1355	1.59
11	A'	1354	1296	9.28
12	A'	1270	1215	45.32
13	A'	1112	1064	22.28
14	A'	1084	1037	82.12
15	A'	1052	1006	10.71
16	A'	895	856	4.77
17	A'	464	444	10.56
18	A'	278	266	3.88
19	A"	3123	2988	65.40
20	A"	3100	2965	0.70
21	A"	3029	2897	40.36
22	A"	1499	1434	7.74
23	A"	1330	1272	0.08
24	A"	1278	1223	0.09
25	A"	1195	1143	0.80
26	A"	909	870	1.70
27	A"	772	739	1.08
28	A"	267	256	108.69
29	A"	212	203	1.75
30	A"	128	123	5.74

Unscaled Zero Point Vibrational Energy (zpe) 23973.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 22933.3 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.89481	0.12761	0.11909

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	1.223	0.000
C2	0.000	0.742	0.000
C3	0.098	-0.769	0.000
O4	1.469	-1.130	0.000
H5	-1.492	2.312	0.000
H6	-1.979	0.867	0.882
H7	-1.979	0.867	-0.882
H8	0.526	1.124	0.877
H9	0.526	1.124	-0.877
H10	-0.407	-1.174	0.885
H11	-0.407	-1.174	-0.885
H12	1.536	-2.085	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5214	2.5187	3.7442	1.0893	1.0914	1.0914	2.1582	2.1582	2.7573	2.7573	4.4521
C2	1.5214		1.5142	2.3797	2.1652	2.1698	2.1698	1.0914	1.0914	2.1495	2.1495	3.2175
C3	2.5187	1.5142		1.4176	3.4663	2.7865	2.7865	2.1294	2.1294	1.0969	1.0969	1.9495
O4	3.7442	2.3797	1.4176		4.5398	4.0803	4.0803	2.5958	2.5958	2.0748	2.0748	0.9570
H5	1.0893	2.1652	3.4663	4.5398		1.7612	1.7612	2.5003	2.5003	3.7558	3.7558	5.3382
H6	1.0914	2.1698	2.7865	4.0803	1.7612		1.7634	2.5182	3.0713	2.5753	3.1233	4.6736
H7	1.0914	2.1698	2.7865	4.0803	1.7612	1.7634		3.0713	2.5182	3.1233	2.5753	4.6736
H8	2.1582	1.0914	2.1294	2.5958	2.5003	2.5182	3.0713		1.7532	2.4800	3.0423	3.4764
H9	2.1582	1.0914	2.1294	2.5958	2.5003	3.0713	2.5182	1.7532		3.0423	2.4800	3.4764
H10	2.7573	2.1495	1.0969	2.0748	3.7558	2.5753	3.1233	2.4800	3.0423		1.7709	2.3219
H11	2.7573	2.1495	1.0969	2.0748	3.7558	3.1233	2.5753	3.0423	2.4800	1.7709		2.3219
H12	4.4521	3.2175	1.9495	0.9570	5.3382	4.6736	4.6736	3.4764	3.4764	2.3219	2.3219

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	112.141	C1	C2	H8	110.297
C1	C2	H9	110.297	C2	C1	H5	110.980
C2	C1	H6	111.223	C2	C1	H7	111.223
C2	C3	O4	108.481	C2	C3	H10	109.786
C2	C3	H11	109.786	C3	C2	H8	108.534
C3	C2	H9	108.534	C3	O4	H12	108.816
O4	C3	H10	110.564	O4	C3	H11	110.564
H5	C1	H6	107.737	H5	C1	H7	107.737
H6	C1	H7	107.776	H8	C2	H9	106.872
H10	C3	H11	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.920
2	C	-0.262
3	C	-0.239
4	O	-0.513
5	H	0.249
6	H	0.270
7	H	0.270
8	H	0.257
9	H	0.257
10	H	0.267
11	H	0.267
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
	-1.189	-0.880	0.000	1.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.786	-0.882	0.000
y	-0.882	-22.013	0.000
z	0.000	0.000	-26.631

Traceless
	x	y	z
x	-5.464	-0.882	0.000
y	-0.882	6.195	0.000
z	0.000	0.000	-0.731

Polar
3z²-r²	-1.462
x²-y²	-7.773
xy	-0.882
xz	0.000
yz	0.000

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

	x	y	z
x	7.087	-0.593	0.000
y	-0.593	7.007	0.000
z	0.000	0.000	6.032

<r²> (average value of r²) Å²

<r²>	106.690
(<r²>)^1/2	10.329

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.371366
Energy at 298.15K
HF Energy	-194.371366
Nuclear repulsion energy	132.955471

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 wB97X-D/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	3919	3749	35.34	99.07	0.22	0.36
2	A	3138	3002	24.61	35.27	0.75	0.86
3	A	3118	2983	46.34	52.79	0.51	0.68
4	A	3090	2956	17.56	84.04	0.69	0.82
5	A	3055	2923	48.35	159.04	0.04	0.08
6	A	3048	2915	30.78	149.28	0.02	0.04
7	A	3031	2899	31.20	86.59	0.73	0.85
8	A	2995	2865	61.53	128.77	0.08	0.14
9	A	1527	1461	3.60	3.15	0.71	0.83
10	A	1514	1448	8.04	2.15	0.75	0.85
11	A	1502	1437	7.89	5.94	0.75	0.85
12	A	1485	1421	3.00	6.64	0.74	0.85
13	A	1458	1395	4.14	0.53	0.14	0.25
14	A	1422	1360	4.07	0.22	0.68	0.81
15	A	1388	1327	0.76	0.73	0.71	0.83
16	A	1333	1275	18.76	4.79	0.72	0.84
17	A	1284	1228	1.17	2.82	0.71	0.83
18	A	1256	1202	36.74	1.54	0.26	0.41
19	A	1169	1119	5.51	1.34	0.11	0.19
20	A	1137	1088	18.25	3.58	0.48	0.65
21	A	1081	1034	42.60	2.43	0.61	0.76
22	A	1002	959	43.38	3.31	0.70	0.83
23	A	936	896	1.86	0.29	0.66	0.80
24	A	876	838	1.80	11.62	0.09	0.16
25	A	781	748	0.67	0.38	0.30	0.46
26	A	484	463	8.04	0.24	0.52	0.68
27	A	332	317	5.20	0.35	0.25	0.41
28	A	242	232	104.03	1.37	0.72	0.84
29	A	229	219	2.41	0.07	0.35	0.51
30	A	143	137	8.65	0.12	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23987.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 22946.6 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.48666	0.17038	0.14455

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.541	-0.513	0.127
C2	-0.633	0.636	-0.291
C3	0.762	0.538	0.295
O4	1.389	-0.627	-0.218
H5	-2.533	-0.407	-0.312
H6	-1.657	-0.543	1.213
H7	-1.128	-1.469	-0.192
H8	-0.548	0.670	-1.379
H9	-1.064	1.589	0.024
H10	0.699	0.490	1.389
H11	1.339	1.431	0.029
H12	2.254	-0.717	0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5233	2.5370	2.9524	1.0898	1.0918	1.0889	2.1576	2.1584	2.7599	3.4759	3.8006
C2	1.5233		1.5154	2.3846	2.1682	2.1675	2.1644	1.0921	1.0924	2.1489	2.1494	3.2221
C3	2.5370	1.5154		1.4191	3.4810	2.8034	2.7992	2.1294	2.1234	1.0972	1.0955	1.9531
O4	2.9524	2.3846	1.4191		3.9292	3.3656	2.6540	2.6043	3.3141	2.0745	2.0731	0.9561
H5	1.0898	2.1682	3.4810	3.9292		1.7634	1.7649	2.4983	2.5018	3.7610	4.2995	4.8219
H6	1.0918	2.1675	2.8034	3.3656	1.7634		1.7633	3.0687	2.5120	2.5782	3.7771	4.0480
H7	1.0889	2.1644	2.7992	2.6540	1.7649	1.7633		2.5140	3.0662	3.1102	3.8132	3.4842
H8	2.1576	1.0921	2.1294	2.6043	2.4983	3.0687	2.5140		1.7546	3.0416	2.4741	3.4933
H9	2.1584	1.0924	2.1234	3.3141	2.5018	2.5120	3.0662	1.7546		2.4861	2.4073	4.0429
H10	2.7599	2.1489	1.0972	2.0745	3.7610	2.5782	3.1102	3.0416	2.4861		1.7732	2.3093
H11	3.4759	2.1494	1.0955	2.0731	4.2995	3.7771	3.8132	2.4741	2.4073	1.7732		2.3393
H12	3.8006	3.2221	1.9531	0.9561	4.8219	4.0480	3.4842	3.4933	4.0429	2.3093	2.3393

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	113.209	C1	C2	H8	110.075
C1	C2	H9	110.120	C2	C1	H5	111.053
C2	C1	H6	110.876	C2	C1	H7	110.808
C2	C3	O4	108.664	C2	C3	H10	109.637
C2	C3	H11	109.780	C3	C2	H8	108.409
C3	C2	H9	107.925	C3	O4	H12	109.074
O4	C3	H10	110.410	O4	C3	H11	110.405
H5	C1	H6	107.854	H5	C1	H7	108.209
H6	C1	H7	107.915	H8	C2	H9	106.877
H10	C3	H11	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.927
2	C	-0.301
3	C	-0.242
4	O	-0.467
5	H	0.254
6	H	0.258
7	H	0.300
8	H	0.248
9	H	0.247
10	H	0.281
11	H	0.263
12	H	0.086

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

	x	y	z	Total
	0.617	0.953	0.975	1.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.055	-0.154	2.032
y	-0.154	-27.269	-0.574
z	2.032	-0.574	-26.877

Traceless
	x	y	z
x	4.018	-0.154	2.032
y	-0.154	-2.303	-0.574
z	2.032	-0.574	-1.715

Polar
3z²-r²	-3.429
x²-y²	4.214
xy	-0.154
xz	2.032
yz	-0.574

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

	x	y	z
x	7.241	0.086	0.067
y	0.086	6.585	-0.010
z	0.067	-0.010	6.204

<r²> (average value of r²) Å²

<r²>	95.117
(<r²>)^1/2	9.753

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

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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