CCCBDB calculation results Page

using model chemistry: mPW1PW91/STO-3G

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 mPW1PW91/STO-3G

	hartrees
Energy at 0K	-206.426601
Energy at 298.15K
HF Energy	-206.426601
Nuclear repulsion energy	116.330470

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3363	14.25
2	A'	3511	3086	0.65
3	A'	3317	2915	13.94
4	A'	3241	2848	25.29
5	A'	1926	1693	169.46
6	A'	1696	1490	6.87
7	A'	1599	1405	16.47
8	A'	1576	1385	5.24
9	A'	1464	1286	3.37
10	A'	1319	1159	74.10
11	A'	1238	1088	15.98
12	A'	1059	931	40.86
13	A'	599	526	7.09
14	A'	329	289	3.42
15	A"	3462	3043	3.31
16	A"	1660	1459	6.62
17	A"	1211	1064	1.62
18	A"	994	874	2.23
19	A"	493	433	117.46
20	A"	185	163	3.25
21	A"	105i	92i	13.49

Unscaled Zero Point Vibrational Energy (zpe) 17299.2 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 15204.3 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 mPW1PW91/STO-3G

A	B	C
1.42025	0.13860	0.12941

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.790	0.000
O2	1.432	-1.277	0.000
N3	0.000	0.597	0.000
C4	-1.356	1.165	0.000
H5	-0.677	-1.369	0.000
H6	0.801	1.255	0.000
H7	-2.076	0.333	0.000
H8	-1.540	1.786	0.896
H9	-1.540	1.786	-0.896

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2462	1.4158	2.5522	1.1222	2.1095	2.6149	3.2815	3.2815
O2	1.2462		2.3582	3.7060	2.1106	2.6094	3.8603	4.3607	4.3607
N3	1.4158	2.3582		1.4700	2.0789	1.0371	2.0931	2.1419	2.1419
C4	2.5522	3.7060	1.4700		2.6234	2.1589	1.1005	1.1054	1.1054
H5	1.1222	2.1106	2.0789	2.6234		3.0116	2.2039	3.3915	3.3915
H6	2.1095	2.6094	1.0371	2.1589	3.0116		3.0218	2.5621	2.5621
H7	2.6149	3.8603	2.0931	1.1005	2.2039	3.0218		1.7892	1.7892
H8	3.2815	4.3607	2.1419	1.1054	3.3915	2.5621	1.7892		1.7912
H9	3.2815	4.3607	2.1419	1.1054	3.3915	2.5621	1.7892	1.7912

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	124.345	C1	N3	H6	117.801
O2	C1	N3	124.600	O2	C1	H5	125.955
N3	C1	H5	109.445	N3	C4	H7	108.172
N3	C4	H8	111.761	N3	C4	H9	111.761
C4	N3	H6	117.853	H7	C4	H8	108.404
H7	C4	H9	108.404	H8	C4	H9	108.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.143
2	O	-0.226
3	N	-0.311
4	C	-0.144
5	H	0.058
6	H	0.206
7	H	0.097
8	H	0.089
9	H	0.089

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

	x	y	z	Total
	-1.937	2.019	0.000	2.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.305	2.833	0.000
y	2.833	-22.077	0.000
z	0.000	0.000	-22.567

Traceless
	x	y	z
x	-0.984	2.833	0.000
y	2.833	0.859	0.000
z	0.000	0.000	0.124

Polar
3z²-r²	0.249
x²-y²	-1.229
xy	2.833
xz	0.000
yz	0.000

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

	x	y	z
x	3.277	-0.876	0.000
y	-0.876	3.410	0.000
z	0.000	0.000	1.213

<r²> (average value of r²) Å²

<r²>	91.191
(<r²>)^1/2	9.549

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-206.426601
Energy at 298.15K
HF Energy	-206.426601
Nuclear repulsion energy	116.330470

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 mPW1PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/STO-3G

A	B	C
1.42025	0.13860	0.12941

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-206.427399
Energy at 298.15K	-206.433142
HF Energy	-206.427399
Nuclear repulsion energy	118.671260

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3332	10.11
2	A	3513	3088	0.66
3	A	3476	3055	3.14
4	A	3322	2920	10.18
5	A	3251	2857	26.80
6	A	1912	1681	111.69
7	A	1688	1484	3.92
8	A	1665	1463	9.23
9	A	1590	1398	58.98
10	A	1562	1373	6.79
11	A	1483	1303	1.39
12	A	1270	1117	67.98
13	A	1216	1068	1.26
14	A	1187	1043	12.30
15	A	1026	902	20.42
16	A	966	849	0.93
17	A	764	672	7.22
18	A	486	427	71.65
19	A	268	236	27.82
20	A	218	192	41.19
21	A	120	106	3.39

Unscaled Zero Point Vibrational Energy (zpe) 17387.3 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 15281.7 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 mPW1PW91/STO-3G

A	B	C
0.61925	0.19866	0.15554

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.449	0.006
O2	1.451	-0.672	-0.001
N3	-0.509	0.665	-0.023
C4	-1.465	-0.462	0.006
H5	1.428	1.439	0.021
H6	-0.882	1.633	0.059
H7	-2.479	-0.090	-0.218
H8	-1.182	-1.211	-0.757
H9	-1.483	-0.971	0.990

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2527	1.4167	2.5259	1.1271	2.1325	3.4197	2.7627	2.9360
O2	1.2527		2.3722	2.9235	2.1114	3.2796	3.9780	2.7913	3.1111
N3	1.4167	2.3722		1.4781	2.0867	1.0404	2.1186	2.1236	2.1568
C4	2.5259	2.9235	1.4781		3.4622	2.1747	1.1022	1.1058	1.1085
H5	1.1271	2.1114	2.0867	3.4622		2.3187	4.2025	3.8001	3.9021
H6	2.1325	3.2796	1.0404	2.1747	2.3187		2.3654	2.9735	2.8295
H7	3.4197	3.9780	2.1186	1.1022	4.2025	2.3654		1.7967	1.7960
H8	2.7627	2.7913	2.1236	1.1058	3.8001	2.9735	1.7967		1.7887
H9	2.9360	3.1111	2.1568	1.1085	3.9021	2.8295	1.7960	1.7887

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	121.507	C1	N3	H6	119.646
O2	C1	N3	125.306	O2	C1	H5	124.976
N3	C1	H5	109.712	N3	C4	H7	109.524
N3	C4	H8	109.705	N3	C4	H9	112.203
C4	N3	H6	118.383	H7	C4	H8	108.916
H7	C4	H9	108.663	H8	C4	H9	107.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.140
2	O	-0.221
3	N	-0.307
4	C	-0.151
5	H	0.061
6	H	0.197
7	H	0.089
8	H	0.110
9	H	0.083

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

	x	y	z	Total
	-1.902	1.619	0.676	2.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.913	1.618	-0.423
y	1.618	-20.713	0.855
z	-0.423	0.855	-22.561

Traceless
	x	y	z
x	-1.276	1.618	-0.423
y	1.618	2.024	0.855
z	-0.423	0.855	-0.748

Polar
3z²-r²	-1.496
x²-y²	-2.200
xy	1.618
xz	-0.423
yz	0.855

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

	x	y	z
x	3.590	-0.290	0.054
y	-0.290	2.873	0.125
z	0.054	0.125	1.254

<r²> (average value of r²) Å²

<r²>	79.390
(<r²>)^1/2	8.910

	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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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