CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

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

	hartrees
Energy at 0K	-191.983871
Energy at 298.15K	-191.990073
HF Energy	-191.983871
Nuclear repulsion energy	115.801361

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	1.54
2	A	3268	3097	12.84
3	A	3222	3054	1.95
4	A	3181	3015	5.83
5	A	3055	2896	53.57
6	A	3012	2855	47.81
7	A	1753	1662	2.69
8	A	1573	1491	2.12
9	A	1521	1441	10.33
10	A	1470	1393	2.29
11	A	1358	1287	0.28
12	A	1302	1234	36.33
13	A	1271	1205	35.51
14	A	1172	1111	8.79
15	A	1058	1003	13.69
16	A	1050	995	38.58
17	A	1008	956	51.46
18	A	993	941	59.11
19	A	927	879	5.46
20	A	641	608	6.03
21	A	472	447	5.09
22	A	315	299	12.16
23	A	264	250	160.59
24	A	89	84	1.83

Unscaled Zero Point Vibrational Energy (zpe) 18795.0 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 17813.9 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
0.98085	0.14163	0.13296

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	0.581	0.440	0.322
C2	-0.677	-0.366	0.266
C3	-1.821	0.084	-0.248
O4	1.636	-0.299	-0.340
H5	0.382	1.422	-0.128
H6	0.812	0.612	1.391
H7	-0.639	-1.365	0.685
H8	-2.723	-0.518	-0.233
H9	-1.888	1.078	-0.680
H10	2.470	0.214	-0.354

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4958	2.4950	1.4482	1.0985	1.1069	2.2091	3.4850	2.7406	2.0186
C2	1.4958		1.3328	2.3923	2.1154	2.1073	1.0838	2.1113	2.1089	3.2594
C3	2.4950	1.3328		3.4800	2.5803	3.1465	2.0902	1.0843	1.0855	4.2943
O4	1.4482	2.3923	3.4800		2.1405	2.1225	2.7135	4.3661	3.7995	0.9787
H5	1.0985	2.1154	2.5803	2.1405		1.7744	3.0775	3.6625	2.3616	2.4231
H6	1.1069	2.1073	3.1465	2.1225	1.7744		2.5519	4.0511	3.4349	2.4400
H7	2.2091	1.0838	2.0902	2.7135	3.0775	2.5519		2.4299	3.0646	3.6383
H8	3.4850	2.1113	1.0843	4.3661	3.6625	4.0511	2.4299		1.8552	5.2454
H9	2.7406	2.1089	1.0855	3.7995	2.3616	3.4349	3.0646	1.8552		4.4549
H10	2.0186	3.2594	4.2943	0.9787	2.4231	2.4400	3.6383	5.2454	4.4549

picture of 2-Propen-1-ol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.679	C1	C2	H7	116.917
C1	O4	H10	111.080	C2	C1	O4	108.687
C2	C1	H5	108.279	C2	C1	H6	107.174
C2	C3	H8	121.396	C2	C3	H9	121.059
C3	C2	H7	119.397	O4	C1	H5	113.682
O4	C1	H6	111.637	H5	C1	H6	107.137
H8	C3	H9	117.533

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.213
2	C	-0.190
3	C	-0.427
4	O	-0.578
5	H	0.198
6	H	0.205
7	H	0.234
8	H	0.214
9	H	0.203
10	H	0.354

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

	x	y	z	Total
	0.418	1.676	0.738	1.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.143	3.267	1.237
y	3.267	-23.961	-1.268
z	1.237	-1.268	-26.459

Traceless
	x	y	z
x	5.067	3.267	1.237
y	3.267	-0.660	-1.268
z	1.237	-1.268	-4.408

Polar
3z²-r²	-8.815
x²-y²	3.818
xy	3.267
xz	1.237
yz	-1.268

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

	x	y	z
x	6.907	-0.131	0.699
y	-0.131	4.364	-0.462
z	0.699	-0.462	2.878

<r²> (average value of r²) Å²

<r²>	93.998
(<r²>)^1/2	9.695

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-191.986595
Energy at 298.15K	-191.992820
HF Energy	-191.986595
Nuclear repulsion energy	118.579688

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'	3638	3448	4.52
2	A'	3297	3125	4.13
3	A'	3211	3044	11.32
4	A'	3194	3027	4.98
5	A'	3006	2849	49.43
6	A'	1753	1662	5.07
7	A'	1572	1490	4.59
8	A'	1490	1412	14.05
9	A'	1472	1395	0.79
10	A'	1363	1292	1.08
11	A'	1264	1198	58.59
12	A'	1149	1089	8.88
13	A'	1008	956	64.48
14	A'	894	848	5.34
15	A'	602	571	9.03
16	A'	285	270	8.08
17	A"	3027	2869	66.52
18	A"	1282	1215	0.48
19	A"	1070	1015	2.46
20	A"	1050	995	15.93
21	A"	1006	954	72.64
22	A"	588	558	12.64
23	A"	237	225	75.75
24	A"	114	108	98.08

Unscaled Zero Point Vibrational Energy (zpe) 18786.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 17805.7 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
0.55014	0.20719	0.15489

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	0.000	0.966	0.000
C2	0.971	-0.177	0.000
C3	0.590	-1.446	0.000
O4	-1.335	0.433	0.000
H5	0.219	1.590	0.885
H6	0.219	1.590	-0.885
H7	2.022	0.104	0.000
H8	1.311	-2.256	0.000
H9	-0.462	-1.706	0.000
H10	-1.997	1.154	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4996	2.4830	1.4376	1.1043	1.1043	2.1985	3.4788	2.7115	2.0054
C2	1.4996		1.3249	2.3851	2.1141	2.1141	1.0883	2.1071	2.0955	3.2522
C3	2.4830	1.3249		2.6898	3.1837	3.1837	2.1101	1.0848	1.0837	3.6674
O4	1.4376	2.3851	2.6898		2.1297	2.1297	3.3735	3.7727	2.3100	0.9787
H5	1.1043	2.1141	3.1837	2.1297		1.7691	2.4988	4.0950	3.4796	2.4248
H6	1.1043	2.1141	3.1837	2.1297	1.7691		2.4988	4.0950	3.4796	2.4248
H7	2.1985	1.0883	2.1101	3.3735	2.4988	2.4988		2.4649	3.0736	4.1538
H8	3.4788	2.1071	1.0848	3.7727	4.0950	4.0950	2.4649		1.8566	4.7509
H9	2.7115	2.0955	1.0837	2.3100	3.4796	3.4796	3.0736	1.8566		3.2456
H10	2.0054	3.2522	3.6674	0.9787	2.4248	2.4248	4.1538	4.7509	3.2456

picture of 2-Propen-1-ol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.948	C1	C2	H7	115.406
C1	O4	H10	110.750	C2	C1	O4	108.576
C2	C1	H5	107.599	C2	C1	H6	107.599
C2	C3	H8	121.640	C2	C3	H9	120.585
C3	C2	H7	121.646	O4	C1	H5	113.171
O4	C1	H6	113.171	H5	C1	H6	106.451
H8	C3	H9	117.775

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.190
2	C	-0.237
3	C	-0.409
4	O	-0.578
5	H	0.202
6	H	0.202
7	H	0.210
8	H	0.202
9	H	0.240
10	H	0.359

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

	x	y	z	Total
	0.056	2.012	0.000	2.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.802	-2.668	0.000
y	-2.668	-20.588	0.000
z	0.000	0.000	-26.803

Traceless
	x	y	z
x	1.893	-2.668	0.000
y	-2.668	3.715	0.000
z	0.000	0.000	-5.608

Polar
3z²-r²	-11.217
x²-y²	-1.215
xy	-2.668
xz	0.000
yz	0.000

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

	x	y	z
x	4.988	-0.077	0.000
y	-0.077	6.568	0.000
z	0.000	0.000	2.508

<r²> (average value of r²) Å²

<r²>	82.563
(<r²>)^1/2	9.086

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

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

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H6O (2-Propen-1-ol)

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

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (2-Propen-1-ol)