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 B97D3/6-31+G**

	hartrees
Energy at 0K	-193.013967
Energy at 298.15K	-193.020078
HF Energy	-193.013967
Nuclear repulsion energy	115.759426

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3690	15.56
2	A	3185	3130	20.96
3	A	3112	3059	9.52
4	A	3095	3041	16.60
5	A	2965	2914	51.07
6	A	2919	2869	65.44
7	A	1675	1647	2.00
8	A	1479	1454	1.58
9	A	1439	1414	14.90
10	A	1385	1361	7.14
11	A	1288	1266	0.30
12	A	1249	1228	20.84
13	A	1202	1181	46.06
14	A	1137	1117	12.84
15	A	1008	990	82.72
16	A	996	979	49.12
17	A	941	925	9.84
18	A	916	900	46.59
19	A	900	884	1.21
20	A	635	624	6.51
21	A	437	430	3.97
22	A	327	322	10.65
23	A	242	237	129.57
24	A	108	107	2.18

Unscaled Zero Point Vibrational Energy (zpe) 18196.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17883.3 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 B97D3/6-31+G**

A	B	C
0.91299	0.14156	0.13632

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.453	0.293
C2	-0.673	-0.364	0.258
C3	-1.845	0.078	-0.222
O4	1.637	-0.298	-0.347
H5	0.425	1.422	-0.213
H6	0.858	0.659	1.346
H7	-0.589	-1.372	0.673
H8	-2.742	-0.539	-0.197
H9	-1.944	1.076	-0.654
H10	2.480	0.137	-0.151

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5014	2.5132	1.4416	1.1044	1.1067	2.2041	3.5080	2.7727	1.9708
C2	1.5014		1.3417	2.3887	2.1484	2.1383	1.0932	2.1265	2.1267	3.2187
C3	2.5132	1.3417		3.5041	2.6376	3.1781	2.1167	1.0899	1.0919	4.3259
O4	1.4416	2.3887	3.5041		2.1082	2.0955	2.6741	4.3886	3.8480	0.9690
H5	1.1044	2.1484	2.6376	2.1082		1.7882	3.1013	3.7254	2.4345	2.4244
H6	1.1067	2.1383	3.1781	2.0955	1.7882		2.5835	4.0962	3.4674	2.2686
H7	2.2041	1.0932	2.1167	2.6741	3.1013	2.5835		2.4670	3.0967	3.5184
H8	3.5080	2.1265	1.0899	4.3886	3.7254	4.0962	2.4670		1.8590	5.2665
H9	2.7727	2.1267	1.0919	3.8480	2.4345	3.4674	3.0967	1.8590		4.5508
H10	1.9708	3.2187	4.3259	0.9690	2.4244	2.2686	3.5184	5.2665	4.5508

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	123.561	C1	C2	H7	117.332
C1	O4	H10	110.260	C2	C1	O4	109.745
C2	C1	H5	108.735	C2	C1	H6	107.921
C2	C3	H8	121.409	C2	C3	H9	120.991
C3	C2	H7	119.102	O4	C1	H5	112.302
O4	C1	H6	110.312	H5	C1	H6	107.701
H8	C3	H9	117.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.315
2	C	0.121
3	C	-0.358
4	O	-0.491
5	H	0.131
6	H	0.138
7	H	0.149
8	H	0.146
9	H	0.140
10	H	0.339

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

	x	y	z	Total
	0.313	1.405	1.048	1.781
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.172	2.980	2.139
y	2.980	-25.134	-1.383
z	2.139	-1.383	-27.367

Traceless
	x	y	z
x	5.079	2.980	2.139
y	2.980	-0.865	-1.383
z	2.139	-1.383	-4.214

Polar
3z²-r²	-8.428
x²-y²	3.962
xy	2.980
xz	2.139
yz	-1.383

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

	x	y	z
x	8.504	-0.287	0.683
y	-0.287	5.722	-0.252
z	0.683	-0.252	5.247

<r²> (average value of r²) Å²

<r²>	94.243
(<r²>)^1/2	9.708

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-193.014121
Energy at 298.15K	-193.020281
HF Energy	-193.014121
Nuclear repulsion energy	117.876980

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3708	26.90
2	A'	3207	3151	10.07
3	A'	3117	3063	11.02
4	A'	3098	3045	20.20
5	A'	2903	2853	77.07
6	A'	1677	1649	11.70
7	A'	1472	1447	8.92
8	A'	1432	1407	6.80
9	A'	1401	1377	5.88
10	A'	1298	1276	1.23
11	A'	1205	1185	66.83
12	A'	1112	1093	18.59
13	A'	982	965	67.60
14	A'	871	856	1.93
15	A'	591	580	12.03
16	A'	277	272	4.44
17	A"	2923	2873	53.37
18	A"	1227	1206	1.15
19	A"	1010	993	16.23
20	A"	994	977	14.43
21	A"	911	895	44.65
22	A"	546	536	13.72
23	A"	243	238	71.64
24	A"	140	137	69.42

Unscaled Zero Point Vibrational Energy (zpe) 18203.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17890.2 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 B97D3/6-31+G**

A	B	C
0.56825	0.19669	0.15027

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.959	0.000
C2	0.957	-0.200	0.000
C3	0.611	-1.495	0.000
O4	-1.353	0.495	0.000
H5	0.201	1.589	0.889
H6	0.201	1.589	-0.889
H7	2.012	0.090	0.000
H8	1.370	-2.278	0.000
H9	-0.434	-1.800	0.000
H10	-1.936	1.267	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5025	2.5293	1.4299	1.1081	1.1081	2.1910	3.5145	2.7924	1.9604
C2	1.5025		1.3410	2.4115	2.1357	2.1357	1.0940	2.1186	2.1199	3.2434
C3	2.5293	1.3410		2.7962	3.2360	3.2360	2.1156	1.0897	1.0887	3.7577
O4	1.4299	2.4115	2.7962		2.0974	2.0974	3.3884	3.8858	2.4716	0.9678
H5	1.1081	2.1357	3.2360	2.0974		1.7788	2.5131	4.1360	3.5601	2.3366
H6	1.1081	2.1357	3.2360	2.0974	1.7788		2.5131	4.1360	3.5601	2.3366
H7	2.1910	1.0940	2.1156	3.3884	2.5131	2.5131		2.4534	3.0909	4.1193
H8	3.5145	2.1186	1.0897	3.8858	4.1360	4.1360	2.4534		1.8664	4.8472
H9	2.7924	2.1199	1.0887	2.4716	3.5601	3.5601	3.0909	1.8664		3.4148
H10	1.9604	3.2434	3.7577	0.9678	2.3366	2.3366	4.1193	4.8472	3.4148

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	125.490	C1	C2	H7	114.116
C1	O4	H10	109.402	C2	C1	O4	110.867
C2	C1	H5	108.322	C2	C1	H6	108.322
C2	C3	H8	121.102	C2	C3	H9	121.464
C3	C2	H7	120.394	O4	C1	H5	111.311
O4	C1	H6	111.311	H5	C1	H6	106.538
H8	C3	H9	117.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	C	0.103
3	C	-0.332
4	O	-0.524
5	H	0.140
6	H	0.140
7	H	0.135
8	H	0.137
9	H	0.168
10	H	0.350

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

	x	y	z	Total
	0.278	1.936	0.000	1.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.417	-2.582	0.000
y	-2.582	-21.376	0.000
z	0.000	0.000	-27.713

Traceless
	x	y	z
x	1.127	-2.582	0.000
y	-2.582	4.189	0.000
z	0.000	0.000	-5.316

Polar
3z²-r²	-10.632
x²-y²	-2.042
xy	-2.582
xz	0.000
yz	0.000

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

	x	y	z
x	6.050	-0.005	0.000
y	-0.005	8.130	0.000
z	0.000	0.000	4.867

<r²> (average value of r²) Å²

<r²>	85.209
(<r²>)^1/2	9.231

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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