CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-31G

	hartrees
Energy at 0K	-209.134513
Energy at 298.15K	-209.140674
HF Energy	-209.134513
Nuclear repulsion energy	118.059182

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3472	17.35
2	A'	3141	3022	19.13
3	A'	3043	2928	53.84
4	A'	3006	2892	83.06
5	A'	1741	1675	375.42
6	A'	1567	1507	16.07
7	A'	1507	1450	5.82
8	A'	1490	1433	2.55
9	A'	1428	1374	18.96
10	A'	1333	1282	90.28
11	A'	1171	1127	37.65
12	A'	1023	984	43.81
13	A'	607	584	16.31
14	A'	348	335	8.37
15	A"	3104	2986	36.56
16	A"	1530	1472	9.35
17	A"	1170	1126	1.17
18	A"	1045	1005	0.37
19	A"	709	682	187.93
20	A"	215	207	0.29
21	A"	127	122	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16456.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15831.3 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/6-31G

A	B	C
1.47682	0.14270	0.13342

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.762	0.000
O2	1.419	-1.252	0.000
N3	0.000	0.576	0.000
C4	-1.343	1.147	0.000
H5	-0.634	-1.384	0.000
H6	0.798	1.199	0.000
H7	-2.074	0.333	0.000
H8	-1.519	1.761	0.890
H9	-1.519	1.761	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2436	1.3660	2.5025	1.1025	2.0293	2.5918	3.2217	3.2217
O2	1.2436		2.3139	3.6578	2.0571	2.5284	3.8349	4.3013	4.3013
N3	1.3660	2.3139		1.4591	2.0604	1.0124	2.0878	2.1223	2.1223
C4	2.5025	3.6578	1.4591		2.6283	2.1416	1.0939	1.0960	1.0960
H5	1.1025	2.0571	2.0604	2.6283		2.9538	2.2404	3.3867	3.3867
H6	2.0293	2.5284	1.0124	2.1416	2.9538		2.9995	2.5448	2.5448
H7	2.5918	3.8349	2.0878	1.0939	2.2404	2.9995		1.7725	1.7725
H8	3.2217	4.3013	2.1223	1.0960	3.3867	2.5448	1.7725		1.7804
H9	3.2217	4.3013	2.1223	1.0960	3.3867	2.5448	1.7725	1.7804

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	124.666	C1	N3	H6	116.337
O2	C1	N3	124.855	O2	C1	H5	122.419
N3	C1	H5	112.726	N3	C4	H7	108.889
N3	C4	H8	111.532	N3	C4	H9	111.532
C4	N3	H6	118.998	H7	C4	H8	108.073
H7	C4	H9	108.073	H8	C4	H9	108.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.354
2	O	-0.448
3	N	-0.581
4	C	-0.245
5	H	0.107
6	H	0.325
7	H	0.163
8	H	0.162
9	H	0.162

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

	x	y	z	Total
	-3.267	2.998	0.000	4.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.657	4.337	0.000
y	4.337	-24.503	0.000
z	0.000	0.000	-24.761

Traceless
	x	y	z
x	-2.025	4.337	0.000
y	4.337	1.206	0.000
z	0.000	0.000	0.819

Polar
3z²-r²	1.639
x²-y²	-2.154
xy	4.337
xz	0.000
yz	0.000

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

	x	y	z
x	5.411	-1.167	0.000
y	-1.167	5.479	0.000
z	0.000	0.000	2.727

<r²> (average value of r²) Å²

<r²>	90.625
(<r²>)^1/2	9.520

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-209.134513
Energy at 298.15K	-209.140674
HF Energy	-209.134513
Nuclear repulsion energy	118.059182

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G

A	B	C
1.47682	0.14270	0.13342

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

Geometric Data calculated at B3LYP/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 B3LYP/6-31G

	hartrees
Energy at 0K	-209.136185
Energy at 298.15K	-209.142391
HF Energy	-209.136185
Nuclear repulsion energy	120.305335

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3499	18.05
2	A	3175	3055	1.17
3	A	3111	2993	37.61
4	A	3050	2934	36.11
5	A	3021	2906	115.76
6	A	1725	1659	233.94
7	A	1581	1521	77.48
8	A	1549	1490	12.37
9	A	1528	1470	51.64
10	A	1479	1423	26.73
11	A	1430	1376	18.00
12	A	1242	1195	65.05
13	A	1182	1137	39.30
14	A	1175	1131	1.70
15	A	1029	990	1.99
16	A	962	925	13.63
17	A	774	744	0.45
18	A	602	580	121.00
19	A	351	337	56.93
20	A	302	290	14.69
21	A	82	79	0.81

Unscaled Zero Point Vibrational Energy (zpe) 16493.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15866.8 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/6-31G

A	B	C
0.64696	0.20178	0.15844

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.447	0.000
O2	1.402	-0.676	0.001
N3	-0.482	0.662	-0.012
C4	-1.437	-0.449	0.002
H5	1.453	1.381	0.008
H6	-0.823	1.610	0.047
H7	-2.437	-0.071	-0.222
H8	-1.157	-1.188	-0.752
H9	-1.456	-0.953	0.975

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2439	1.3658	2.4723	1.1025	2.0517	3.3515	2.7086	2.8824
O2	1.2439		2.3105	2.8484	2.0576	3.1901	3.8927	2.7163	3.0322
N3	1.3658	2.3105		1.4651	2.0640	1.0093	2.0983	2.1041	2.1288
C4	2.4723	2.8484	1.4651		3.4206	2.1490	1.0920	1.0931	1.0962
H5	1.1025	2.0576	2.0640	3.4206		2.2872	4.1580	3.7404	3.8530
H6	2.0517	3.1901	1.0093	2.1490	2.2872		2.3458	2.9294	2.7988
H7	3.3515	3.8927	2.0983	1.0920	4.1580	2.3458		1.7799	1.7819
H8	2.7086	2.7163	2.1041	1.0931	3.7404	2.9294	1.7799		1.7686
H9	2.8824	3.0322	2.1288	1.0962	3.8530	2.7988	1.7819	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	121.655	C1	N3	H6	118.731
O2	C1	N3	124.523	O2	C1	H5	122.431
N3	C1	H5	113.046	N3	C4	H7	109.428
N3	C4	H8	109.820	N3	C4	H9	111.626
C4	N3	H6	119.424	H7	C4	H8	109.093
H7	C4	H9	109.047	H8	C4	H9	107.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.350
2	O	-0.449
3	N	-0.589
4	C	-0.252
5	H	0.113
6	H	0.315
7	H	0.155
8	H	0.201
9	H	0.155

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

	x	y	z	Total
	-3.123	2.739	0.000	4.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.717	2.966	0.000
y	2.966	-22.131	0.000
z	0.000	0.000	-24.783

Traceless
	x	y	z
x	-2.260	2.966	0.000
y	2.966	3.119	0.000
z	0.000	0.000	-0.860

Polar
3z²-r²	-1.719
x²-y²	-3.586
xy	2.966
xz	0.000
yz	0.000

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

	x	y	z
x	5.843	-0.249	0.000
y	-0.249	4.803	0.000
z	0.000	0.000	2.718

<r²> (average value of r²) Å²

<r²>	79.496
(<r²>)^1/2	8.916

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

using model chemistry: B3LYP/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)