CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-209.157677
Energy at 298.15K	-209.163576
HF Energy	-209.157677
Nuclear repulsion energy	119.566126

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3650	27.71
2	A'	3145	3145	15.73
3	A'	3055	3055	47.76
4	A'	3000	3000	79.65
5	A'	1862	1862	543.28
6	A'	1558	1558	28.62
7	A'	1514	1514	11.51
8	A'	1487	1487	6.48
9	A'	1419	1419	12.94
10	A'	1318	1318	121.34
11	A'	1189	1189	29.43
12	A'	1027	1027	49.96
13	A'	625	625	15.66
14	A'	356	356	8.50
15	A"	3117	3117	25.87
16	A"	1509	1509	7.91
17	A"	1155	1155	0.65
18	A"	1063	1063	0.19
19	A"	619	619	145.41
20	A"	184	184	1.84
21	A"	20	20	0.96

Unscaled Zero Point Vibrational Energy (zpe) 16435.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16435.9 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/6-311G*

A	B	C
1.49788	0.14657	0.13696

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.756	0.000
O2	1.399	-1.224	0.000
N3	0.000	0.571	0.000
C4	-1.335	1.126	0.000
H5	-0.624	-1.381	0.000
H6	0.797	1.191	0.000
H7	-2.053	0.305	0.000
H8	-1.517	1.733	0.889
H9	-1.517	1.733	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2049	1.3577	2.4851	1.1065	2.0120	2.5708	3.2010	3.2010
O2	1.2049		2.2757	3.6049	2.0290	2.4890	3.7754	4.2472	4.2472
N3	1.3577	2.2757		1.4456	2.0494	1.0097	2.0703	2.1077	2.1077
C4	2.4851	3.6049	1.4456		2.6057	2.1328	1.0907	1.0921	1.0921
H5	1.1065	2.0290	2.0494	2.6057		2.9386	2.2102	3.3598	3.3598
H6	2.0120	2.4890	1.0097	2.1328	2.9386		2.9846	2.5373	2.5373
H7	2.5708	3.7754	2.0703	1.0907	2.2102	2.9846		1.7660	1.7660
H8	3.2010	4.2472	2.1077	1.0921	3.3598	2.5373	1.7660		1.7780
H9	3.2010	4.2472	2.1077	1.0921	3.3598	2.5373	1.7660	1.7780

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	124.844	C1	N3	H6	115.612
O2	C1	N3	125.151	O2	C1	H5	122.706
N3	C1	H5	112.143	N3	C4	H7	108.619
N3	C4	H8	111.553	N3	C4	H9	111.553
C4	N3	H6	119.544	H7	C4	H8	108.004
H7	C4	H9	108.004	H8	C4	H9	108.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.247
2	O	-0.392
3	N	-0.572
4	C	-0.511
5	H	0.161
6	H	0.356
7	H	0.232
8	H	0.240
9	H	0.240

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

	x	y	z	Total
	-3.065	2.731	0.000	4.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.403	4.072	0.000
y	4.072	-24.270	0.000
z	0.000	0.000	-24.899

Traceless
	x	y	z
x	-1.819	4.072	0.000
y	4.072	1.382	0.000
z	0.000	0.000	0.438

Polar
3z²-r²	0.876
x²-y²	-2.134
xy	4.072
xz	0.000
yz	0.000

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

	x	y	z
x	5.531	-1.026	0.000
y	-1.026	5.524	0.000
z	0.000	0.000	3.197

<r²> (average value of r²) Å²

<r²>	88.729
(<r²>)^1/2	9.420

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-209.157677
Energy at 298.15K	-209.163576
HF Energy	-209.157677
Nuclear repulsion energy	119.566126

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*

A	B	C
1.49788	0.14657	0.13696

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

Geometric Data calculated at M06-2X/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-209.159844
Energy at 298.15K	-209.165984
HF Energy	-209.159844
Nuclear repulsion energy	121.821672

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3692	29.18
2	A	3188	3188	0.76
3	A	3139	3139	28.13
4	A	3077	3077	37.79
5	A	3018	3018	106.46
6	A	1845	1845	375.91
7	A	1589	1589	131.89
8	A	1530	1530	9.35
9	A	1520	1520	38.11
10	A	1467	1467	21.51
11	A	1439	1439	3.50
12	A	1244	1244	82.13
13	A	1179	1179	20.43
14	A	1167	1167	0.81
15	A	1039	1039	0.50
16	A	988	988	24.74
17	A	786	786	1.47
18	A	561	561	61.22
19	A	317	317	13.34
20	A	283	283	82.61
21	A	85	85	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16576.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16576.8 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/6-311G*

A	B	C
0.66611	0.20642	0.16243

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.433	0.003
O2	1.355	-0.673	0.000
N3	-0.469	0.664	-0.020
C4	-1.410	-0.441	0.005
H5	1.468	1.353	0.018
H6	-0.799	1.610	0.060
H7	-2.409	-0.064	-0.208
H8	-1.130	-1.171	-0.754
H9	-1.409	-0.940	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2103	1.3512	2.4346	1.1017	2.0376	3.3155	2.6677	2.8270
O2	1.2103		2.2612	2.7748	2.0292	3.1398	3.8184	2.6447	2.9436
N3	1.3512	2.2612		1.4516	2.0558	1.0060	2.0807	2.0841	2.1095
C4	2.4346	2.7748	1.4516		3.3912	2.1412	1.0886	1.0896	1.0923
H5	1.1017	2.0292	2.0558	3.3912		2.2819	4.1336	3.7038	3.8017
H6	2.0376	3.1398	1.0060	2.1412	2.2819		2.3381	2.9172	2.7780
H7	3.3155	3.8184	2.0807	1.0886	4.1336	2.3381		1.7771	1.7804
H8	2.6677	2.6447	2.0841	1.0896	3.7038	2.9172	1.7771		1.7678
H9	2.8270	2.9436	2.1095	1.0923	3.8017	2.7780	1.7804	1.7678

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	120.558	C1	N3	H6	118.899
O2	C1	N3	123.856	O2	C1	H5	122.656
N3	C1	H5	113.487	N3	C4	H7	109.156
N3	C4	H8	109.363	N3	C4	H9	111.258
C4	N3	H6	120.116	H7	C4	H8	109.348
H7	C4	H9	109.451	H8	C4	H9	108.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.240
2	O	-0.397
3	N	-0.579
4	C	-0.529
5	H	0.172
6	H	0.355
7	H	0.235
8	H	0.267
9	H	0.235

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

	x	y	z	Total
	-2.850	2.662	0.000	3.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.473	2.717	0.000
y	2.717	-22.049	0.001
z	0.000	0.001	-24.928

Traceless
	x	y	z
x	-1.984	2.717	0.000
y	2.717	3.152	0.001
z	0.000	0.001	-1.167

Polar
3z²-r²	-2.335
x²-y²	-3.424
xy	2.717
xz	0.000
yz	0.001

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

	x	y	z
x	5.870	-0.138	0.000
y	-0.138	4.909	0.000
z	0.000	0.000	3.192

<r²> (average value of r²) Å²

<r²>	77.996
(<r²>)^1/2	8.832

	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/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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