CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-121G

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 wB97X-D/CEP-121G

	hartrees
Energy at 0K	-40.140010
Energy at 298.15K	-40.146072
HF Energy	-40.140010
Nuclear repulsion energy	66.288178

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 wB97X-D/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3636	15.99
2	A'	3130	3130	31.18
3	A'	3015	3015	91.13
4	A'	3001	3001	77.24
5	A'	1710	1710	493.06
6	A'	1550	1550	19.90
7	A'	1499	1499	6.16
8	A'	1482	1482	2.36
9	A'	1404	1404	19.02
10	A'	1326	1326	121.31
11	A'	1183	1183	28.65
12	A'	1024	1024	52.06
13	A'	595	595	16.11
14	A'	337	337	9.86
15	A"	3107	3107	42.47
16	A"	1521	1521	10.54
17	A"	1160	1160	1.18
18	A"	1041	1041	3.56
19	A"	686	686	186.36
20	A"	201	201	0.05
21	A"	86	86	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16346.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16346.3 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 wB97X-D/CEP-121G

A	B	C
1.45942	0.14137	0.13213

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	-0.770	0.000
O2	1.426	-1.256	0.000
N3	0.000	0.579	0.000
C4	-1.348	1.155	0.000
H5	-0.635	-1.397	0.000
H6	0.801	1.199	0.000
H7	-2.086	0.345	0.000
H8	-1.518	1.768	0.892
H9	-1.518	1.768	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2521	1.3760	2.5163	1.1034	2.0378	2.6086	3.2321	3.2321
O2	1.2521		2.3242	3.6759	2.0663	2.5330	3.8599	4.3146	4.3146
N3	1.3760	2.3242		1.4663	2.0757	1.0122	2.0988	2.1253	2.1253
C4	2.5163	3.6759	1.4663		2.6499	2.1494	1.0951	1.0962	1.0962
H5	1.1034	2.0663	2.0757	2.6499		2.9662	2.2672	3.4055	3.4055
H6	2.0378	2.5330	1.0122	2.1494	2.9662		3.0098	2.5493	2.5493
H7	2.6086	3.8599	2.0988	1.0951	2.2672	3.0098		1.7731	1.7731
H8	3.2321	4.3146	2.1253	1.0962	3.4055	2.5493	1.7731		1.7848
H9	3.2321	4.3146	2.1253	1.0962	3.4055	2.5493	1.7731	1.7848

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	124.554	C1	N3	H6	116.308
O2	C1	N3	124.278	O2	C1	H5	122.491
N3	C1	H5	113.231	N3	C4	H7	109.191
N3	C4	H8	111.251	N3	C4	H9	111.251
C4	N3	H6	119.138	H7	C4	H8	108.025
H7	C4	H9	108.025	H8	C4	H9	108.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	O	-0.243
3	N	-0.277
4	C	-0.417
5	H	0.095
6	H	0.331
7	H	0.175
8	H	0.186
9	H	0.186

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

	x	y	z	Total
	-3.653	3.130	0.000	4.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.207	4.863	0.000
y	4.863	-24.555	0.000
z	0.000	0.000	-25.003

Traceless
	x	y	z
x	-2.428	4.863	0.000
y	4.863	1.550	0.000
z	0.000	0.000	0.878

Polar
3z²-r²	1.757
x²-y²	-2.652
xy	4.863
xz	0.000
yz	0.000

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

	x	y	z
x	5.782	-1.197	0.000
y	-1.197	5.780	0.000
z	0.000	0.000	3.338

<r²> (average value of r²) Å²

<r²>	75.966
(<r²>)^1/2	8.716

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-40.140010
Energy at 298.15K	-40.146072
HF Energy	-40.140010
Nuclear repulsion energy	66.288178

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 wB97X-D/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-121G

A	B	C
1.45942	0.14137	0.13213

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-40.141919
Energy at 298.15K	-40.148086
HF Energy	-40.141919
Nuclear repulsion energy	67.502708

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 wB97X-D/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3662	17.40
2	A	3164	3164	4.01
3	A	3116	3116	46.07
4	A	3025	3025	31.91
5	A	3015	3015	146.61
6	A	1693	1693	312.73
7	A	1569	1569	124.12
8	A	1539	1539	14.12
9	A	1514	1514	42.60
10	A	1473	1473	28.39
11	A	1415	1415	26.26
12	A	1249	1249	65.10
13	A	1175	1175	29.72
14	A	1167	1167	1.70
15	A	1022	1022	0.20
16	A	969	969	24.59
17	A	755	755	1.47
18	A	587	587	125.65
19	A	337	337	62.86
20	A	292	292	15.00
21	A	72	72	0.55

Unscaled Zero Point Vibrational Energy (zpe) 16403.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16403.6 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 wB97X-D/CEP-121G

A	B	C
0.63868	0.20027	0.15704

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.873	0.451	0.000
O2	1.407	-0.680	0.001
N3	-0.487	0.667	-0.013
C4	-1.443	-0.451	0.003
H5	1.463	1.385	0.010
H6	-0.827	1.615	0.048
H7	-2.446	-0.076	-0.218
H8	-1.165	-1.192	-0.752
H9	-1.454	-0.956	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2511	1.3767	2.4859	1.1043	2.0604	3.3679	2.7241	2.8893
O2	1.2511		2.3241	2.8597	2.0656	3.2031	3.9066	2.7288	3.0358
N3	1.3767	2.3241		1.4716	2.0777	1.0089	2.1056	2.1125	2.1323
C4	2.4859	2.8597	1.4716		3.4376	2.1566	1.0934	1.0937	1.0965
H5	1.1043	2.0656	2.0777	3.4376		2.3015	4.1793	3.7586	3.8627
H6	2.0604	3.2031	1.0089	2.1566	2.3015		2.3563	2.9383	2.8040
H7	3.3679	3.9066	2.1056	1.0934	4.1793	2.3563		1.7811	1.7846
H8	2.7241	2.7288	2.1125	1.0937	3.7586	2.9383	1.7811		1.7686
H9	2.8893	3.0358	2.1323	1.0965	3.8627	2.8040	1.7846	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	121.524	C1	N3	H6	118.651
O2	C1	N3	124.288	O2	C1	H5	122.431
N3	C1	H5	113.281	N3	C4	H7	109.465
N3	C4	H8	110.001	N3	C4	H9	111.424
C4	N3	H6	119.618	H7	C4	H8	109.043
H7	C4	H9	109.153	H8	C4	H9	107.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	O	-0.260
3	N	-0.303
4	C	-0.434
5	H	0.107
6	H	0.320
7	H	0.178
8	H	0.225
9	H	0.178

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

	x	y	z	Total
	-3.290	3.082	0.000	4.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.954	3.438	-0.000
y	3.438	-22.054	0.001
z	-0.000	0.001	-25.038

Traceless
	x	y	z
x	-2.408	3.438	-0.000
y	3.438	3.441	0.001
z	-0.000	0.001	-1.033

Polar
3z²-r²	-2.067
x²-y²	-3.899
xy	3.438
xz	-0.000
yz	0.001

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

	x	y	z
x	6.102	-0.360	-0.000
y	-0.360	5.122	-0.000
z	-0.000	-0.000	3.331

<r²> (average value of r²) Å²

<r²>	67.262
(<r²>)^1/2	8.201

	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: wB97X-D/CEP-121G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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