CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G(2df,p)

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 M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-209.119954
Energy at 298.15K	-209.126003
HF Energy	-209.119954
Nuclear repulsion energy	119.701736

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3480	37.75
2	A'	3147	2997	13.13
3	A'	3053	2908	44.51
4	A'	2969	2828	75.55
5	A'	1872	1783	487.08
6	A'	1541	1467	27.66
7	A'	1499	1427	15.65
8	A'	1473	1403	14.51
9	A'	1410	1343	17.36
10	A'	1310	1248	101.09
11	A'	1190	1134	24.81
12	A'	1025	976	44.24
13	A'	625	596	15.40
14	A'	357	340	8.16
15	A"	3119	2971	23.79
16	A"	1485	1415	5.26
17	A"	1156	1101	0.55
18	A"	1071	1020	0.03
19	A"	609	580	113.68
20	A"	201	191	0.95
21	A"	88	83	0.59

Unscaled Zero Point Vibrational Energy (zpe) 16426.5 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15644.6 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 M06-2X/6-31G(2df,p)

A	B	C
1.49590	0.14718	0.13748

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	-0.754	0.000
O2	1.399	-1.220	0.000
N3	0.000	0.571	0.000
C4	-1.333	1.120	0.000
H5	-0.631	-1.374	0.000
H6	0.796	1.191	0.000
H7	-2.048	0.294	0.000
H8	-1.521	1.729	0.889
H9	-1.521	1.729	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2047	1.3563	2.4775	1.1084	2.0102	2.5605	3.1983	3.1983
O2	1.2047		2.2729	3.5967	2.0355	2.4851	3.7650	4.2442	4.2442
N3	1.3563	2.2729		1.4411	2.0451	1.0087	2.0667	2.1080	2.1080
C4	2.4775	3.5967	1.4411		2.5908	2.1298	1.0925	1.0940	1.0940
H5	1.1084	2.0355	2.0451	2.5908		2.9351	2.1890	3.3486	3.3486
H6	2.0102	2.4851	1.0087	2.1298	2.9351		2.9821	2.5391	2.5391
H7	2.5605	3.7650	2.0667	1.0925	2.1890	2.9821		1.7686	1.7686
H8	3.1983	4.2442	2.1080	1.0940	3.3486	2.5391	1.7686		1.7775
H9	3.1983	4.2442	2.1080	1.0940	3.3486	2.5391	1.7686	1.7775

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	124.633	C1	N3	H6	115.632
O2	C1	N3	125.017	O2	C1	H5	123.232
N3	C1	H5	111.750	N3	C4	H7	108.539
N3	C4	H8	111.780	N3	C4	H9	111.780
C4	N3	H6	119.735	H7	C4	H8	107.969
H7	C4	H9	107.969	H8	C4	H9	108.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.222
2	O	-0.374
3	N	-0.328
4	C	-0.334
5	H	0.083
6	H	0.280
7	H	0.155
8	H	0.148
9	H	0.148

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

	x	y	z	Total
	-2.860	2.654	0.000	3.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.989	3.878	0.000
y	3.878	-23.951	0.000
z	0.000	0.000	-24.417

Traceless
	x	y	z
x	-1.805	3.878	0.000
y	3.878	1.252	0.000
z	0.000	0.000	0.553

Polar
3z²-r²	1.105
x²-y²	-2.038
xy	3.878
xz	0.000
yz	0.000

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

	x	y	z
x	5.600	-0.997	0.000
y	-0.997	5.673	0.000
z	0.000	0.000	3.346

<r²> (average value of r²) Å²

<r²>	88.224
(<r²>)^1/2	9.393

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-209.119954
Energy at 298.15K	-209.126003
HF Energy	-209.119954
Nuclear repulsion energy	119.701736

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 M06-2X/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G(2df,p)

A	B	C
1.49590	0.14718	0.13748

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-209.121853
Energy at 298.15K	-209.127955
HF Energy	-209.121853
Nuclear repulsion energy	121.940741

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3521	38.75
2	A	3184	3032	0.22
3	A	3134	2984	24.58
4	A	3068	2922	37.83
5	A	3007	2864	99.14
6	A	1855	1767	337.63
7	A	1568	1493	113.05
8	A	1506	1434	6.20
9	A	1501	1430	42.73
10	A	1449	1380	18.78
11	A	1435	1367	0.46
12	A	1242	1183	77.67
13	A	1170	1114	17.60
14	A	1162	1107	0.78
15	A	1050	1000	0.58
16	A	992	945	22.52
17	A	781	744	1.07
18	A	552	526	45.67
19	A	318	303	13.72
20	A	276	263	65.48
21	A	72	69	0.21

Unscaled Zero Point Vibrational Energy (zpe) 16508.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15722.8 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 M06-2X/6-31G(2df,p)

A	B	C
0.66594	0.20730	0.16296

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.433	0.003
O2	1.350	-0.674	0.000
N3	-0.467	0.663	-0.020
C4	-1.406	-0.440	0.005
H5	1.464	1.358	0.018
H6	-0.799	1.608	0.059
H7	-2.406	-0.063	-0.209
H8	-1.122	-1.171	-0.754
H9	-1.406	-0.941	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2100	1.3493	2.4303	1.1030	2.0352	3.3123	2.6618	2.8254
O2	1.2100		2.2560	2.7655	2.0351	3.1350	3.8106	2.6318	2.9362
N3	1.3493	2.2560		1.4486	2.0524	1.0046	2.0787	2.0814	2.1091
C4	2.4303	2.7655	1.4486		3.3862	2.1368	1.0899	1.0914	1.0938
H5	1.1030	2.0351	2.0524	3.3862		2.2767	4.1284	3.6984	3.7999
H6	2.0352	3.1350	1.0046	2.1368	2.2767		2.3339	2.9136	2.7765
H7	3.3123	3.8106	2.0787	1.0899	4.1284	2.3339		1.7811	1.7824
H8	2.6618	2.6318	2.0814	1.0914	3.6984	2.9136	1.7811		1.7697
H9	2.8254	2.9362	2.1091	1.0938	3.7999	2.7765	1.7824	1.7697

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	120.559	C1	N3	H6	118.949
O2	C1	N3	123.556	O2	C1	H5	123.189
N3	C1	H5	113.254	N3	C4	H7	109.135
N3	C4	H8	109.254	N3	C4	H9	111.353
C4	N3	H6	120.075	H7	C4	H8	109.482
H7	C4	H9	109.421	H8	C4	H9	108.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.217
2	O	-0.367
3	N	-0.350
4	C	-0.342
5	H	0.092
6	H	0.276
7	H	0.142
8	H	0.189
9	H	0.142

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

	x	y	z	Total
	-2.720	2.522	-0.000	3.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.127	2.413	0.000
y	2.413	-21.774	-0.000
z	0.000	-0.000	-24.441

Traceless
	x	y	z
x	-2.020	2.413	0.000
y	2.413	3.009	-0.000
z	0.000	-0.000	-0.990

Polar
3z²-r²	-1.980
x²-y²	-3.353
xy	2.413
xz	0.000
yz	-0.000

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

	x	y	z
x	6.067	-0.024	0.000
y	-0.024	4.963	0.000
z	0.000	0.000	3.340

<r²> (average value of r²) Å²

<r²>	77.577
(<r²>)^1/2	8.808

	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: M06-2X/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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