CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-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/CEP-31G*

	hartrees
Energy at 0K	-40.191087
Energy at 298.15K	-40.196968
HF Energy	-40.191087
Nuclear repulsion energy	66.391344

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3473	22.00
2	A'	3130	3022	30.09
3	A'	3035	2931	74.15
4	A'	2970	2868	95.48
5	A'	1790	1728	525.62
6	A'	1520	1468	17.56
7	A'	1471	1420	9.13
8	A'	1465	1415	7.97
9	A'	1387	1339	16.61
10	A'	1281	1237	107.12
11	A'	1149	1110	36.20
12	A'	996	961	40.43
13	A'	596	575	14.38
14	A'	334	323	8.16
15	A"	3090	2984	48.67
16	A"	1482	1431	5.96
17	A"	1133	1094	0.11
18	A"	1024	989	4.27
19	A"	586	566	143.14
20	A"	185	179	1.33
21	A"	64	62	1.73

Unscaled Zero Point Vibrational Energy (zpe) 16141.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 15588.1 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/CEP-31G*

A	B	C
1.45810	0.14209	0.13279

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.766	0.000
O2	1.421	-1.248	0.000
N3	0.000	0.580	0.000
C4	-1.352	1.145	0.000
H5	-0.636	-1.395	0.000
H6	0.807	1.205	0.000
H7	-2.083	0.319	0.000
H8	-1.532	1.763	0.898
H9	-1.532	1.763	-0.898

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2321	1.3765	2.5178	1.1168	2.0383	2.6067	3.2423	3.2423
O2	1.2321		2.3154	3.6629	2.0623	2.5282	3.8384	4.3120	4.3120
N3	1.3765	2.3154		1.4655	2.0749	1.0205	2.0992	2.1339	2.1339
C4	2.5178	3.6629	1.4655		2.6387	2.1603	1.1023	1.1052	1.1052
H5	1.1168	2.0623	2.0749	2.6387		2.9732	2.2432	3.4031	3.4031
H6	2.0383	2.5282	1.0205	2.1603	2.9732		3.0225	2.5673	2.5673
H7	2.6067	3.8384	2.0992	1.1023	2.2432	3.0225		1.7872	1.7872
H8	3.2423	4.3120	2.1339	1.1052	3.4031	2.5673	1.7872		1.7968
H9	3.2423	4.3120	2.1339	1.1052	3.4031	2.5673	1.7872	1.7968

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	124.696	C1	N3	H6	115.700
O2	C1	N3	125.051	O2	C1	H5	122.725
N3	C1	H5	112.224	N3	C4	H7	108.846
N3	C4	H8	111.445	N3	C4	H9	111.445
C4	N3	H6	119.604	H7	C4	H8	108.115
H7	C4	H9	108.115	H8	C4	H9	108.762

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.339
2	O	-0.152
3	N	-0.038
4	C	-0.525
5	H	0.156
6	H	0.328
7	H	0.188
8	H	0.192
9	H	0.192

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

	x	y	z	Total
	-3.327	2.928	0.000	4.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.247	4.414	0.000
y	4.414	-24.095	0.000
z	0.000	0.000	-24.647

Traceless
	x	y	z
x	-1.876	4.414	0.000
y	4.414	1.352	0.000
z	0.000	0.000	0.524

Polar
3z²-r²	1.049
x²-y²	-2.152
xy	4.414
xz	0.000
yz	0.000

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

	x	y	z
x	5.444	-1.177	0.000
y	-1.177	5.563	0.000
z	0.000	0.000	3.135

<r²> (average value of r²) Å²

<r²>	75.407
(<r²>)^1/2	8.684

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-40.191087
Energy at 298.15K	-40.196968
HF Energy	-40.191087
Nuclear repulsion energy	66.391344

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/CEP-31G*

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

A	B	C
1.45810	0.14209	0.13279

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

Geometric Data calculated at B3LYP/CEP-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/CEP-31G*

	hartrees
Energy at 0K	-40.192172
Energy at 298.15K	-40.198075
HF Energy	-40.192172
Nuclear repulsion energy	67.504765

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3497	18.06
2	A	3168	3059	4.04
3	A	3098	2992	54.51
4	A	3042	2937	59.59
5	A	2974	2872	129.39
6	A	1779	1718	379.37
7	A	1538	1486	90.02
8	A	1500	1448	9.48
9	A	1480	1429	42.90
10	A	1439	1390	18.60
11	A	1408	1359	6.69
12	A	1203	1162	88.43
13	A	1142	1103	15.32
14	A	1137	1098	0.59
15	A	1006	971	0.55
16	A	946	914	18.90
17	A	750	724	0.50
18	A	520	503	48.25
19	A	288	278	12.95
20	A	243	235	93.94
21	A	53	51	0.33

Unscaled Zero Point Vibrational Energy (zpe) 16166.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 15612.3 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/CEP-31G*

A	B	C
0.65077	0.19818	0.15652

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.875	0.440	0.002
O2	1.403	-0.677	0.001
N3	-0.481	0.665	-0.020
C4	-1.446	-0.447	0.004
H5	1.470	1.383	0.018
H6	-0.812	1.623	0.062
H7	-2.455	-0.056	-0.206
H8	-1.180	-1.192	-0.762
H9	-1.451	-0.957	0.985

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2355	1.3744	2.4845	1.1158	2.0611	3.3729	2.7325	2.8849
O2	1.2355		2.3131	2.8589	2.0611	3.1939	3.9136	2.7420	3.0320
N3	1.3744	2.3131		1.4722	2.0799	1.0176	2.1096	2.1176	2.1398
C4	2.4845	2.8589	1.4722		3.4433	2.1661	1.1022	1.1016	1.1051
H5	1.1158	2.0611	2.0799	3.4433		2.2951	4.1871	3.7765	3.8656
H6	2.0611	3.1939	1.0176	2.1661	2.2951		2.3650	2.9563	2.8138
H7	3.3729	3.9136	2.1096	1.1022	4.1871	2.3650		1.7962	1.7994
H8	2.7325	2.7420	2.1176	1.1016	3.7765	2.9563	1.7962		1.7834
H9	2.8849	3.0320	2.1398	1.1051	3.8656	2.8138	1.7994	1.7834

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	121.536	C1	N3	H6	118.241
O2	C1	N3	124.741	O2	C1	H5	122.386
N3	C1	H5	112.873	N3	C4	H7	109.222
N3	C4	H8	109.884	N3	C4	H9	111.462
C4	N3	H6	119.800	H7	C4	H8	109.183
H7	C4	H9	109.221	H8	C4	H9	107.831

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.324
2	O	-0.174
3	N	-0.071
4	C	-0.522
5	H	0.177
6	H	0.302
7	H	0.184
8	H	0.242
9	H	0.184

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

	x	y	z	Total
	-3.111	2.756	0.000	4.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.465	2.928	0.000
y	2.928	-21.583	0.000
z	0.000	0.000	-24.678

Traceless
	x	y	z
x	-2.334	2.928	0.000
y	2.928	3.488	0.000
z	0.000	0.000	-1.154

Polar
3z²-r²	-2.309
x²-y²	-3.882
xy	2.928
xz	0.000
yz	0.000

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

	x	y	z
x	6.004	-0.262	-0.000
y	-0.262	4.778	0.000
z	-0.000	0.000	3.129

<r²> (average value of r²) Å²

<r²>	67.243
(<r²>)^1/2	8.200

	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 HCONHCH3 (N-methylformamide)

using model chemistry: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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