CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS cis

¹A^'

yes

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-209.198954
Energy at 298.15K	-209.204985
HF Energy	-209.198954
Nuclear repulsion energy	118.916340

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3445	19.53
2	A'	3135	3004	17.54
3	A'	3041	2914	55.80
4	A'	2952	2828	94.82
5	A'	1828	1751	432.21
6	A'	1557	1492	15.10
7	A'	1501	1438	9.38
8	A'	1491	1428	9.50
9	A'	1415	1355	11.30
10	A'	1311	1256	98.69
11	A'	1172	1123	36.28
12	A'	1018	975	42.51
13	A'	612	586	15.34
14	A'	345	331	8.13
15	A"	3093	2963	35.11
16	A"	1512	1448	5.54
17	A"	1161	1112	0.41
18	A"	1040	996	0.06
19	A"	618	592	131.70
20	A"	202	194	1.36
21	A"	98	94	1.17

Unscaled Zero Point Vibrational Energy (zpe) 16349.0 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15662.4 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 B3LYPultrafine/6-31G*

A	B	C
1.49391	0.14477	0.13537

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.764	0.000
O2	1.401	-1.242	0.000
N3	0.000	0.569	0.000
C4	-1.330	1.146	0.000
H5	-0.641	-1.382	0.000
H6	0.806	1.183	0.000
H7	-2.064	0.334	0.000
H8	-1.504	1.762	0.891
H9	-1.504	1.762	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2180	1.3621	2.4981	1.1095	2.0164	2.5885	3.2178	3.2178
O2	1.2180		2.2899	3.6277	2.0461	2.4973	3.8060	4.2723	4.2723
N3	1.3621	2.2899		1.4498	2.0536	1.0131	2.0771	2.1158	2.1158
C4	2.4981	3.6277	1.4498		2.6198	2.1366	1.0941	1.0968	1.0968
H5	1.1095	2.0461	2.0536	2.6198		2.9447	2.2289	3.3791	3.3791
H6	2.0164	2.4973	1.0131	2.1366	2.9447		2.9927	2.5423	2.5423
H7	2.5885	3.8060	2.0771	1.0941	2.2289	2.9927		1.7735	1.7735
H8	3.2178	4.2723	2.1158	1.0968	3.3791	2.5423	1.7735		1.7817
H9	3.2178	4.2723	2.1158	1.0968	3.3791	2.5423	1.7735	1.7817

picture of N-methylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	125.312	C1	N3	H6	115.405
O2	C1	N3	125.034	O2	C1	H5	122.999
N3	C1	H5	111.967	N3	C4	H7	108.669
N3	C4	H8	111.616	N3	C4	H9	111.616
C4	N3	H6	119.283	H7	C4	H8	108.097
H7	C4	H9	108.097	H8	C4	H9	108.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.360
2	O	-0.462
3	N	-0.523
4	C	-0.308
5	H	0.097
6	H	0.331
7	H	0.172
8	H	0.166
9	H	0.166

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

	x	y	z	Total
	-2.895	2.772	0.000	4.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.000	3.907	0.000
y	3.907	-24.136	0.000
z	0.000	0.000	-24.484

Traceless
	x	y	z
x	-1.690	3.907	0.000
y	3.907	1.106	0.000
z	0.000	0.000	0.583

Polar
3z²-r²	1.167
x²-y²	-1.864
xy	3.907
xz	0.000
yz	0.000

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

	x	y	z
x	5.427	-1.059	0.000
y	-1.059	5.563	0.000
z	0.000	0.000	2.951

<r²> (average value of r²) Å²

<r²>	89.366
(<r²>)^1/2	9.453

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-209.198954
Energy at 298.15K	-209.204985
HF Energy	-209.198954
Nuclear repulsion energy	118.916340

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 B3LYPultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*

A	B	C
1.49391	0.14477	0.13537

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-209.200427
Energy at 298.15K	-209.206452
HF Energy	-209.200427
Nuclear repulsion energy	121.101022

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3470	17.64
2	A	3176	3043	1.23
3	A	3101	2971	35.48
4	A	3049	2921	46.09
5	A	2965	2840	125.05
6	A	1818	1741	300.61
7	A	1574	1508	78.67
8	A	1529	1465	7.21
9	A	1517	1454	49.51
10	A	1460	1399	19.26
11	A	1439	1379	3.83
12	A	1230	1179	83.65
13	A	1169	1120	23.37
14	A	1165	1116	0.72
15	A	1021	978	1.00
16	A	968	928	16.00
17	A	772	740	0.40
18	A	536	513	47.73
19	A	299	286	13.33
20	A	260	249	80.27
21	A	76	73	0.16

Unscaled Zero Point Vibrational Energy (zpe) 16374.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15686.6 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 B3LYPultrafine/6-31G*

A	B	C
0.66386	0.20280	0.16007

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.436	0.004
O2	1.381	-0.672	-0.000
N3	-0.474	0.658	-0.021
C4	-1.427	-0.442	0.005
H5	1.456	1.372	0.018
H6	-0.806	1.609	0.059
H7	-2.425	-0.055	-0.213
H8	-1.153	-1.181	-0.753
H9	-1.439	-0.943	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2219	1.3580	2.4554	1.1067	2.0431	3.3347	2.6955	2.8574
O2	1.2219		2.2827	2.8177	2.0456	3.1607	3.8620	2.6927	2.9977
N3	1.3580	2.2827		1.4565	2.0575	1.0100	2.0870	2.0935	2.1207
C4	2.4554	2.8177	1.4565		3.4064	2.1437	1.0924	1.0930	1.0963
H5	1.1067	2.0456	2.0575	3.4064		2.2747	4.1417	3.7312	3.8293
H6	2.0431	3.1607	1.0100	2.1437	2.2747		2.3377	2.9263	2.7859
H7	3.3347	3.8620	2.0870	1.0924	4.1417	2.3377		1.7824	1.7842
H8	2.6955	2.6927	2.0935	1.0930	3.7312	2.9263	1.7824		1.7721
H9	2.8574	2.9977	2.1207	1.0963	3.8293	2.7859	1.7842	1.7721

picture of N-methylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.439	C1	N3	H6	118.523
O2	C1	N3	124.367	O2	C1	H5	122.835
N3	C1	H5	112.795	N3	C4	H7	109.093
N3	C4	H8	109.569	N3	C4	H9	111.565
C4	N3	H6	119.616	H7	C4	H8	109.292
H7	C4	H9	109.213	H8	C4	H9	108.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.357
2	O	-0.460
3	N	-0.535
4	C	-0.312
5	H	0.101
6	H	0.324
7	H	0.160
8	H	0.206
9	H	0.160

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

	x	y	z	Total
	-2.873	2.509	0.000	3.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.299	2.412	0.000
y	2.412	-21.859	0.001
z	0.000	0.001	-24.506

Traceless
	x	y	z
x	-2.116	2.412	0.000
y	2.412	3.043	0.001
z	0.000	0.001	-0.927

Polar
3z²-r²	-1.854
x²-y²	-3.440
xy	2.412
xz	0.000
yz	0.001

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

	x	y	z
x	5.936	-0.115	0.000
y	-0.115	4.847	0.000
z	0.000	0.000	2.937

<r²> (average value of r²) Å²

<r²>	78.709
(<r²>)^1/2	8.872

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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)