CCCBDB calculation results Page

using model chemistry: B3LYP/SDD

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/SDD

	hartrees
Energy at 0K	-209.172094
Energy at 298.15K	-209.178158
HF Energy	-209.172094
Nuclear repulsion energy	117.482149

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3476	23.65
2	A'	3147	3026	28.93
3	A'	3040	2923	66.55
4	A'	3014	2898	79.40
5	A'	1707	1641	448.85
6	A'	1540	1481	19.46
7	A'	1490	1432	6.63
8	A'	1466	1410	1.42
9	A'	1412	1357	23.37
10	A'	1318	1267	90.71
11	A'	1162	1117	30.50
12	A'	1009	970	47.87
13	A'	594	571	15.62
14	A'	338	325	8.04
15	A"	3115	2994	43.05
16	A"	1512	1454	13.03
17	A"	1152	1108	0.09
18	A"	1032	992	5.27
19	A"	694	667	187.57
20	A"	206	198	0.09
21	A"	104	100	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16334.4 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15702.2 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 B3LYP/SDD

A	B	C
1.46080	0.14133	0.13210

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.765	0.000
O2	1.428	-1.257	0.000
N3	0.000	0.582	0.000
C4	-1.352	1.148	0.000
H5	-0.637	-1.385	0.000
H6	0.799	1.209	0.000
H7	-2.084	0.332	0.000
H8	-1.530	1.763	0.892
H9	-1.530	1.763	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2516	1.3747	2.5126	1.1053	2.0418	2.6036	3.2331	3.2331
O2	1.2516		2.3282	3.6759	2.0695	2.5454	3.8547	4.3206	4.3206
N3	1.3747	2.3282		1.4655	2.0675	1.0159	2.0984	2.1288	2.1288
C4	2.5126	3.6759	1.4655		2.6320	2.1512	1.0959	1.0978	1.0978
H5	1.1053	2.0695	2.0675	2.6320		2.9654	2.2454	3.3919	3.3919
H6	2.0418	2.5454	1.0159	2.1512	2.9654		3.0127	2.5542	2.5542
H7	2.6036	3.8547	2.0984	1.0959	2.2454	3.0127		1.7746	1.7746
H8	3.2331	4.3206	2.1288	1.0978	3.3919	2.5542	1.7746		1.7832
H9	3.2331	4.3206	2.1288	1.0978	3.3919	2.5542	1.7746	1.7832

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	124.385	C1	N3	H6	116.518
O2	C1	N3	124.800	O2	C1	H5	122.703
N3	C1	H5	112.497	N3	C4	H7	109.166
N3	C4	H8	111.488	N3	C4	H9	111.488
C4	N3	H6	119.098	H7	C4	H8	107.983
H7	C4	H9	107.983	H8	C4	H9	108.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.004
2	O	-0.287
3	N	-0.313
4	C	-0.535
5	H	0.153
6	H	0.323
7	H	0.213
8	H	0.221
9	H	0.221

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

	x	y	z	Total
	-3.639	3.143	0.000	4.809
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.989	4.813	0.000
y	4.813	-24.564	0.000
z	0.000	0.000	-24.939

Traceless
	x	y	z
x	-2.238	4.813	0.000
y	4.813	1.400	0.000
z	0.000	0.000	0.838

Polar
3z²-r²	1.675
x²-y²	-2.426
xy	4.813
xz	0.000
yz	0.000

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

	x	y	z
x	5.373	-1.250	0.000
y	-1.250	5.513	0.000
z	0.000	0.000	2.866

<r²> (average value of r²) Å²

<r²>	91.460
(<r²>)^1/2	9.563

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-209.172094
Energy at 298.15K	-209.178158
HF Energy	-209.172094
Nuclear repulsion energy	117.482149

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/SDD

Rotational Constants (cm^-1) from geometry optimized at B3LYP/SDD

A	B	C
1.46080	0.14133	0.13210

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

Geometric Data calculated at B3LYP/SDD

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/SDD

	hartrees
Energy at 0K	-209.173096
Energy at 298.15K	-209.179255
HF Energy	-209.173096
Nuclear repulsion energy	119.648112

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3499	22.43
2	A	3179	3056	3.20
3	A	3121	3000	46.18
4	A	3047	2929	41.07
5	A	3023	2906	116.26
6	A	1692	1626	292.08
7	A	1553	1493	83.12
8	A	1531	1472	17.60
9	A	1501	1443	55.08
10	A	1469	1412	29.44
11	A	1411	1357	20.50
12	A	1232	1185	54.14
13	A	1165	1120	36.56
14	A	1160	1115	0.45
15	A	1013	974	0.03
16	A	951	914	19.26
17	A	754	725	0.70
18	A	598	574	120.77
19	A	341	328	62.11
20	A	291	280	14.61
21	A	86	83	1.00

Unscaled Zero Point Vibrational Energy (zpe) 16378.0 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15744.2 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 B3LYP/SDD

A	B	C
0.64185	0.19900	0.15644

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.872	0.449	-0.000
O2	1.416	-0.677	0.001
N3	-0.487	0.663	-0.012
C4	-1.448	-0.451	0.002
H5	1.451	1.391	0.010
H6	-0.827	1.615	0.049
H7	-2.451	-0.074	-0.220
H8	-1.172	-1.194	-0.752
H9	-1.464	-0.957	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2511	1.3751	2.4880	1.1062	2.0606	3.3712	2.7278	2.8957
O2	1.2511		2.3274	2.8726	2.0689	3.2073	3.9203	2.7439	3.0528
N3	1.3751	2.3274		1.4714	2.0706	1.0128	2.1087	2.1135	2.1348
C4	2.4880	2.8726	1.4714		3.4350	2.1580	1.0948	1.0947	1.0977
H5	1.1062	2.0689	2.0706	3.4350		2.2893	4.1752	3.7612	3.8661
H6	2.0606	3.2073	1.0128	2.1580	2.2893		2.3593	2.9419	2.8079
H7	3.3712	3.9203	2.1087	1.0948	4.1752	2.3593		1.7822	1.7852
H8	2.7278	2.7439	2.1135	1.0947	3.7612	2.9419	1.7822		1.7686
H9	2.8957	3.0528	2.1348	1.0977	3.8661	2.8079	1.7852	1.7686

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	121.826	C1	N3	H6	118.501
O2	C1	N3	124.734	O2	C1	H5	122.601
N3	C1	H5	112.665	N3	C4	H7	109.643
N3	C4	H8	110.030	N3	C4	H9	111.569
C4	N3	H6	119.471	H7	C4	H8	108.971
H7	C4	H9	109.024	H8	C4	H9	107.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.012
2	O	-0.300
3	N	-0.330
4	C	-0.550
5	H	0.167
6	H	0.302
7	H	0.215
8	H	0.268
9	H	0.215

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

	x	y	z	Total
	-3.326	2.992	0.001	4.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.998	3.386	-0.001
y	3.386	-21.941	0.001
z	-0.001	0.001	-24.969

Traceless
	x	y	z
x	-2.542	3.386	-0.001
y	3.386	3.542	0.001
z	-0.001	0.001	-1.000

Polar
3z²-r²	-2.000
x²-y²	-4.057
xy	3.386
xz	-0.001
yz	0.001

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

	x	y	z
x	5.928	-0.414	0.000
y	-0.414	4.729	0.000
z	0.000	0.000	2.870

<r²> (average value of r²) Å²

<r²>	80.337
(<r²>)^1/2	8.963

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

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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