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/3-21G*

	hartrees
Energy at 0K	-193.227329
Energy at 298.15K	-193.236316
HF Energy	-193.227329
Nuclear repulsion energy	129.630105

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3426	0.74
2	A'	3162	2997	25.56
3	A'	3116	2953	15.47
4	A'	3080	2919	20.67
5	A'	3018	2861	48.13
6	A'	1598	1515	3.95
7	A'	1574	1492	8.77
8	A'	1565	1484	2.85
9	A'	1493	1415	4.10
10	A'	1468	1391	9.25
11	A'	1386	1314	8.08
12	A'	1296	1228	50.65
13	A'	1131	1072	5.86
14	A'	1058	1003	34.98
15	A'	1034	980	41.84
16	A'	905	858	12.09
17	A'	458	434	12.03
18	A'	278	264	7.14
19	A"	3172	3006	45.64
20	A"	3139	2976	5.09
21	A"	3050	2890	63.96
22	A"	1572	1490	12.16
23	A"	1367	1296	1.08
24	A"	1303	1235	0.02
25	A"	1205	1142	0.27
26	A"	951	901	4.11
27	A"	809	767	2.47
28	A"	295	279	149.87
29	A"	235	223	3.19
30	A"	131	124	5.43

Unscaled Zero Point Vibrational Energy (zpe) 24231.6 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 22966.7 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/3-21G*

A	B	C
0.86847	0.12635	0.11763

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	1.224	0.000
C2	0.000	0.741	0.000
C3	0.085	-0.779	0.000
O4	1.492	-1.120	0.000
H5	-1.502	2.317	0.000
H6	-1.987	0.861	0.887
H7	-1.987	0.861	-0.887
H8	0.531	1.113	0.882
H9	0.531	1.113	-0.882
H10	-0.447	-1.160	0.888
H11	-0.447	-1.160	-0.888
H12	1.592	-2.098	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5330	2.5265	3.7651	1.0943	1.0962	1.0962	2.1761	2.1761	2.7362	2.7362	4.5070
C2	1.5330		1.5224	2.3852	2.1772	2.1791	2.1791	1.0949	1.0949	2.1452	2.1452	3.2545
C3	2.5265	1.5224		1.4471	3.4792	2.7873	2.7873	2.1346	2.1346	1.1029	1.1029	2.0020
O4	3.7651	2.3852	1.4471		4.5582	4.1000	4.1000	2.5862	2.5862	2.1324	2.1324	0.9828
H5	1.0943	2.1772	3.4792	4.5582		1.7726	1.7726	2.5224	2.5224	3.7405	3.7405	5.3908
H6	1.0962	2.1791	2.7873	4.1000	1.7726		1.7746	2.5302	3.0877	2.5407	3.0993	4.7269
H7	1.0962	2.1791	2.7873	4.1000	1.7726	1.7746		3.0877	2.5302	3.0993	2.5407	4.7269
H8	2.1761	1.0949	2.1346	2.5862	2.5224	2.5302	3.0877		1.7648	2.4744	3.0424	3.4946
H9	2.1761	1.0949	2.1346	2.5862	2.5224	3.0877	2.5302	1.7648		3.0424	2.4744	3.4946
H10	2.7362	2.1452	1.1029	2.1324	3.7405	2.5407	3.0993	2.4744	3.0424		1.7754	2.4128
H11	2.7362	2.1452	1.1029	2.1324	3.7405	3.0993	2.5407	3.0424	2.4744	1.7754		2.4128
H12	4.5070	3.2545	2.0020	0.9828	5.3908	4.7269	4.7269	3.4946	3.4946	2.4128	2.4128

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	111.562	C1	C2	H8	110.693
C1	C2	H9	110.693	C2	C1	H5	110.826
C2	C1	H6	110.861	C2	C1	H7	110.861
C2	C3	O4	106.854	C2	C3	H10	108.540
C2	C3	H11	108.540	C3	C2	H8	108.176
C3	C2	H9	108.176	C3	O4	H12	109.468
O4	C3	H10	112.790	O4	C3	H11	112.790
H5	C1	H6	108.042	H5	C1	H7	108.042
H6	C1	H7	108.091	H8	C2	H9	107.393
H10	C3	H11	107.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.622
2	C	-0.440
3	C	-0.148
4	O	-0.582
5	H	0.215
6	H	0.204
7	H	0.204
8	H	0.226
9	H	0.226
10	H	0.182
11	H	0.182
12	H	0.351

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

	x	y	z	Total
	-1.235	-1.175	0.000	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.064	-1.251	0.000
y	-1.251	-21.030	0.000
z	0.000	0.000	-26.218

Traceless
	x	y	z
x	-5.440	-1.251	0.000
y	-1.251	6.611	0.000
z	0.000	0.000	-1.171

Polar
3z²-r²	-2.342
x²-y²	-8.034
xy	-1.251
xz	0.000
yz	0.000

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

	x	y	z
x	5.243	-0.524	0.000
y	-0.524	5.448	0.000
z	0.000	0.000	4.501

<r²> (average value of r²) Å²

<r²>	107.333
(<r²>)^1/2	10.360

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-193.228394
Energy at 298.15K
HF Energy	-193.228394
Nuclear repulsion energy	132.502732

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/3-21G*

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	3621	3432	1.52	139.68	0.32	0.48
2	A	3187	3020	13.13	26.32	0.73	0.84
3	A	3154	2990	41.56	42.46	0.61	0.76
4	A	3137	2973	8.89	91.24	0.69	0.82
5	A	3098	2936	28.02	98.41	0.10	0.18
6	A	3079	2918	24.42	82.67	0.05	0.10
7	A	3053	2894	59.56	80.40	0.75	0.86
8	A	3018	2861	51.63	88.64	0.15	0.26
9	A	1594	1510	4.29	7.10	0.69	0.81
10	A	1584	1501	9.07	17.29	0.75	0.86
11	A	1565	1483	11.02	28.46	0.75	0.86
12	A	1546	1465	6.20	16.50	0.75	0.86
13	A	1487	1409	6.28	1.70	0.56	0.72
14	A	1455	1379	13.21	3.01	0.71	0.83
15	A	1424	1350	0.12	4.30	0.75	0.86
16	A	1370	1298	15.43	17.83	0.73	0.84
17	A	1302	1234	4.20	10.14	0.75	0.85
18	A	1283	1216	31.70	13.79	0.72	0.84
19	A	1179	1118	5.24	3.64	0.61	0.76
20	A	1148	1088	2.46	2.33	0.64	0.78
21	A	1067	1011	33.79	2.98	0.64	0.78
22	A	998	946	55.39	3.51	0.62	0.77
23	A	969	918	7.06	2.68	0.74	0.85
24	A	882	836	3.43	10.74	0.18	0.31
25	A	805	763	1.97	1.36	0.40	0.58
26	A	493	467	8.70	0.41	0.54	0.70
27	A	339	321	12.26	0.47	0.66	0.80
28	A	271	257	138.86	7.60	0.74	0.85
29	A	249	236	3.79	0.23	0.71	0.83
30	A	164	155	7.73	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24260.0 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 22993.6 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/3-21G*

A	B	C
0.45401	0.17839	0.14742

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	-0.544	0.137
C2	-0.646	0.666	-0.294
C3	0.762	0.579	0.293
O4	1.341	-0.650	-0.226
H5	-2.467	-0.543	-0.354
H6	-1.645	-0.536	1.222
H7	-0.949	-1.455	-0.130
H8	-0.557	0.686	-1.385
H9	-1.112	1.603	0.030
H10	0.693	0.566	1.391
H11	1.348	1.461	-0.005
H12	2.206	-0.798	0.220

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5370	2.5208	2.8548	1.0940	1.0961	1.0918	2.1675	2.1830	2.7511	3.4770	3.7046
C2	1.5370		1.5278	2.3839	2.1867	2.1772	2.1489	1.0946	1.0955	2.1546	2.1657	3.2467
C3	2.5208	1.5278		1.4540	3.4790	2.8107	2.6915	2.1365	2.1515	1.1006	1.0996	1.9968
O4	2.8548	2.3839	1.4540		3.8112	3.3200	2.4289	2.5939	3.3402	2.1241	2.1224	0.9843
H5	1.0940	2.1867	3.4790	3.8112		1.7771	1.7848	2.4942	2.5670	3.7764	4.3232	4.7148
H6	1.0961	2.1772	2.8107	3.3200	1.7771		1.7771	3.0774	2.5057	2.5904	3.8011	3.9879
H7	1.0918	2.1489	2.6915	2.4289	1.7848	1.7771		2.5120	3.0666	3.0160	3.7139	3.2415
H8	2.1675	1.0946	2.1365	2.5939	2.4942	3.0774	2.5120		1.7753	3.0466	2.4765	3.5227
H9	2.1830	1.0955	2.1515	3.3402	2.5670	2.5057	3.0666	1.7753		2.4871	2.4641	4.1000
H10	2.7511	2.1546	1.1006	2.1241	3.7764	2.5904	3.0160	3.0466	2.4871		1.7825	2.3499
H11	3.4770	2.1657	1.0996	2.1224	4.3232	3.8011	3.7139	2.4765	2.4641	1.7825		2.4270
H12	3.7046	3.2467	1.9968	0.9843	4.7148	3.9879	3.2415	3.5227	4.1000	2.3499	2.4270

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	110.677	C1	C2	H8	109.764
C1	C2	H9	110.938	C2	C1	H5	111.319
C2	C1	H6	110.438	C2	C1	H7	108.472
C2	C3	O4	106.142	C2	C3	H10	109.037
C2	C3	H11	109.964	C3	C2	H8	107.979
C3	C2	H9	109.095	C3	O4	H12	108.418
O4	C3	H10	111.758	O4	C3	H11	111.682
H5	C1	H6	108.472	H5	C1	H7	109.475
H6	C1	H7	108.623	H8	C2	H9	108.308
H10	C3	H11	108.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.609
2	C	-0.443
3	C	-0.157
4	O	-0.578
5	H	0.201
6	H	0.193
7	H	0.237
8	H	0.226
9	H	0.202
10	H	0.184
11	H	0.190
12	H	0.354

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

	x	y	z	Total
	0.965	0.899	1.181	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.250	-0.361	2.230
y	-0.361	-26.504	-0.711
z	2.230	-0.711	-26.377

Traceless
	x	y	z
x	4.190	-0.361	2.230
y	-0.361	-2.191	-0.711
z	2.230	-0.711	-1.999

Polar
3z²-r²	-3.999
x²-y²	4.254
xy	-0.361
xz	2.230
yz	-0.711

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

	x	y	z
x	5.561	-0.088	0.158
y	-0.088	4.930	0.034
z	0.158	0.034	4.644

<r²> (average value of r²) Å²

<r²>	93.467
(<r²>)^1/2	9.668

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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