CCCBDB calculation results Page

using model chemistry: B3LYP/3-21G*

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 B3LYP/3-21G*

	hartrees
Energy at 0K	-208.044198
Energy at 298.15K	-208.050360
HF Energy	-208.044198
Nuclear repulsion energy	118.089107

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3401	16.06
2	A'	3121	3002	16.28
3	A'	3037	2921	46.57
4	A'	2932	2821	97.94
5	A'	1761	1694	308.63
6	A'	1589	1529	14.40
7	A'	1503	1446	5.25
8	A'	1483	1426	2.09
9	A'	1443	1389	14.87
10	A'	1302	1253	82.78
11	A'	1147	1103	54.77
12	A'	1008	969	46.48
13	A'	607	584	15.40
14	A'	348	335	6.81
15	A"	3083	2966	36.95
16	A"	1553	1494	8.01
17	A"	1161	1117	0.74
18	A"	1080	1039	0.13
19	A"	692	666	171.76
20	A"	218	210	1.46
21	A"	130	125	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16366.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15744.3 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 B3LYP/3-21G*

A	B	C
1.46857	0.14286	0.13350

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	-0.753	0.000
O2	1.430	-1.239	0.000
N3	0.000	0.584	0.000
C4	-1.363	1.121	0.000
H5	-0.632	-1.355	0.000
H6	0.786	1.230	0.000
H7	-2.062	0.279	0.000
H8	-1.558	1.729	0.891
H9	-1.558	1.729	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2346	1.3691	2.5016	1.1055	2.0423	2.5725	3.2226	3.2226
O2	1.2346		2.3169	3.6561	2.0651	2.5511	3.8071	4.3045	4.3045
N3	1.3691	2.3169		1.4649	2.0399	1.0170	2.0846	2.1288	2.1288
C4	2.5016	3.6561	1.4649		2.5813	2.1521	1.0943	1.0963	1.0963
H5	1.1055	2.0651	2.0399	2.5813		2.9483	2.1709	3.3409	3.3409
H6	2.0423	2.5511	1.0170	2.1521	2.9483		3.0027	2.5570	2.5570
H7	2.5725	3.8071	2.0846	1.0943	2.1709	3.0027		1.7752	1.7752
H8	3.2226	4.3045	2.1288	1.0963	3.3409	2.5570	1.7752		1.7819
H9	3.2226	4.3045	2.1288	1.0963	3.3409	2.5570	1.7752	1.7819

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	123.904	C1	N3	H6	116.954
O2	C1	N3	125.627	O2	C1	H5	123.788
N3	C1	H5	110.585	N3	C4	H7	108.215
N3	C4	H8	111.629	N3	C4	H9	111.629
C4	N3	H6	119.142	H7	C4	H8	108.265
H7	C4	H9	108.265	H8	C4	H9	108.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.437
2	O	-0.482
3	N	-0.667
4	C	-0.381
5	H	0.145
6	H	0.317
7	H	0.213
8	H	0.209
9	H	0.209

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

	x	y	z	Total
	-2.869	2.738	0.000	3.965
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.818	3.744	0.000
y	3.744	-24.083	0.000
z	0.000	0.000	-24.551

Traceless
	x	y	z
x	-1.501	3.744	0.000
y	3.744	1.101	0.000
z	0.000	0.000	0.400

Polar
3z²-r²	0.799
x²-y²	-1.734
xy	3.744
xz	0.000
yz	0.000

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

	x	y	z
x	5.026	-1.044	0.000
y	-1.044	5.098	0.000
z	0.000	0.000	2.447

<r²> (average value of r²) Å²

<r²>	90.243
(<r²>)^1/2	9.500

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-208.044198
Energy at 298.15K	-208.050360
HF Energy	-208.044198
Nuclear repulsion energy	118.089107

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 B3LYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*

A	B	C
1.46857	0.14286	0.13350

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-208.046793
Energy at 298.15K	-208.053104
HF Energy	-208.046793
Nuclear repulsion energy	120.585635

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3563	3428	19.28
2	A	3152	3032	0.87
3	A	3096	2978	37.11
4	A	3045	2929	39.39
5	A	2960	2847	122.57
6	A	1735	1669	178.96
7	A	1585	1525	32.04
8	A	1574	1515	10.24
9	A	1520	1462	83.79
10	A	1465	1409	33.38
11	A	1431	1377	5.66
12	A	1204	1158	71.88
13	A	1177	1132	58.12
14	A	1165	1121	1.10
15	A	1059	1019	1.61
16	A	946	910	12.08
17	A	786	756	0.01
18	A	575	553	102.76
19	A	342	329	63.14
20	A	311	299	15.72
21	A	153	147	0.32

Unscaled Zero Point Vibrational Energy (zpe) 16421.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15797.5 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 B3LYP/3-21G*

A	B	C
0.63385	0.20633	0.16043

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.446	0.001
O2	1.382	-0.679	0.001
N3	-0.480	0.674	-0.013
C4	-1.420	-0.455	0.003
H5	1.441	1.388	0.011
H6	-0.831	1.624	0.047
H7	-2.422	-0.092	-0.233
H8	-1.117	-1.193	-0.745
H9	-1.439	-0.955	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2382	1.3647	2.4567	1.1038	2.0659	3.3399	2.6788	2.8689
O2	1.2382		2.3017	2.8109	2.0681	3.1944	3.8565	2.6582	2.9985
N3	1.3647	2.3017		1.4692	2.0494	1.0145	2.0996	2.1046	2.1346
C4	2.4567	2.8109	1.4692		3.4032	2.1612	1.0919	1.0935	1.0966
H5	1.1038	2.0681	2.0494	3.4032		2.2845	4.1443	3.7120	3.8368
H6	2.0659	3.1944	1.0145	2.1612	2.2845		2.3569	2.9405	2.8086
H7	3.3399	3.8565	2.0996	1.0919	4.1443	2.3569		1.7828	1.7832
H8	2.6788	2.6582	2.1046	1.0935	3.7120	2.9405	1.7828		1.7694
H9	2.8689	2.9985	2.1346	1.0966	3.8368	2.8086	1.7832	1.7694

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	120.158	C1	N3	H6	119.803
O2	C1	N3	124.260	O2	C1	H5	123.928
N3	C1	H5	111.812	N3	C4	H7	109.247
N3	C4	H8	109.544	N3	C4	H9	111.776
C4	N3	H6	119.828	H7	C4	H8	109.324
H7	C4	H9	109.133	H8	C4	H9	107.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.430
2	O	-0.483
3	N	-0.666
4	C	-0.395
5	H	0.159
6	H	0.311
7	H	0.201
8	H	0.241
9	H	0.201

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

	x	y	z	Total
	-2.740	2.467	-0.003	3.687
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.099	2.461	0.002
y	2.461	-21.857	-0.004
z	0.002	-0.004	-24.560

Traceless
	x	y	z
x	-1.891	2.461	0.002
y	2.461	2.973	-0.004
z	0.002	-0.004	-1.082

Polar
3z²-r²	-2.165
x²-y²	-3.242
xy	2.461
xz	0.002
yz	-0.004

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

	x	y	z
x	5.455	-0.095	-0.000
y	-0.095	4.459	-0.000
z	-0.000	-0.000	2.442

<r²> (average value of r²) Å²

<r²>	78.504
(<r²>)^1/2	8.860

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

using model chemistry: B3LYP/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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