CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-209.204219
Energy at 298.15K	-209.210310
HF Energy	-209.204219
Nuclear repulsion energy	119.655771

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3489	26.01
2	A'	3142	3006	16.83
3	A'	3045	2913	53.98
4	A'	2945	2817	96.37
5	A'	1843	1763	497.70
6	A'	1542	1476	24.02
7	A'	1498	1433	7.46
8	A'	1470	1406	4.10
9	A'	1400	1340	10.51
10	A'	1317	1260	106.86
11	A'	1180	1129	25.23
12	A'	1022	978	47.33
13	A'	620	593	15.07
14	A'	342	327	8.37
15	A"	3104	2970	31.35
16	A"	1488	1423	7.18
17	A"	1152	1102	0.26
18	A"	1054	1009	0.50
19	A"	639	611	125.02
20	A"	209	200	0.66
21	A"	104	99	0.70

Unscaled Zero Point Vibrational Energy (zpe) 16381.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15671.8 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 mPW1PW91/6-311G**

A	B	C
1.50264	0.14685	0.13724

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.755	0.000
O2	1.396	-1.227	0.000
N3	0.000	0.570	0.000
C4	-1.329	1.127	0.000
H5	-0.634	-1.374	0.000
H6	0.797	1.187	0.000
H7	-2.051	0.310	0.000
H8	-1.511	1.737	0.888
H9	-1.511	1.737	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2072	1.3549	2.4793	1.1082	2.0082	2.5677	3.1982	3.1982
O2	1.2072		2.2755	3.6011	2.0353	2.4875	3.7746	4.2463	4.2463
N3	1.3549	2.2755		1.4409	2.0446	1.0081	2.0675	2.1063	2.1063
C4	2.4793	3.6011	1.4409		2.5963	2.1263	1.0909	1.0932	1.0932
H5	1.1082	2.0353	2.0446	2.5963		2.9338	2.2014	3.3530	3.3530
H6	2.0082	2.4875	1.0081	2.1263	2.9338		2.9800	2.5335	2.5335
H7	2.5677	3.7746	2.0675	1.0909	2.2014	2.9800		1.7660	1.7660
H8	3.1982	4.2463	2.1063	1.0932	3.3530	2.5335	1.7660		1.7769
H9	3.1982	4.2463	2.1063	1.0932	3.3530	2.5335	1.7660	1.7769

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	124.925	C1	N3	H6	115.616
O2	C1	N3	125.184	O2	C1	H5	122.993
N3	C1	H5	111.823	N3	C4	H7	108.715
N3	C4	H8	111.715	N3	C4	H9	111.715
C4	N3	H6	119.459	H7	C4	H8	107.915
H7	C4	H9	107.915	H8	C4	H9	108.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.285
2	O	-0.372
3	N	-0.406
4	C	-0.180
5	H	0.055
6	H	0.232
7	H	0.120
8	H	0.134
9	H	0.134

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

	x	y	z	Total
	-3.014	2.770	0.000	4.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.185	3.983	0.000
y	3.983	-24.166	0.000
z	0.000	0.000	-24.574

Traceless
	x	y	z
x	-1.815	3.983	0.000
y	3.983	1.214	0.000
z	0.000	0.000	0.601

Polar
3z²-r²	1.202
x²-y²	-2.019
xy	3.983
xz	0.000
yz	0.000

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

	x	y	z
x	5.680	-1.038	0.000
y	-1.038	5.697	0.000
z	0.000	0.000	3.307

<r²> (average value of r²) Å²

<r²>	88.457
(<r²>)^1/2	9.405

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-209.204219
Energy at 298.15K	-209.210310
HF Energy	-209.204219
Nuclear repulsion energy	119.655771

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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**

A	B	C
1.50264	0.14685	0.13724

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-209.206170
Energy at 298.15K	-209.212302
HF Energy	-209.206170
Nuclear repulsion energy	121.868145

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3523	27.30
2	A	3174	3037	0.99
3	A	3112	2977	32.42
4	A	3052	2920	44.55
5	A	2966	2838	123.47
6	A	1828	1749	347.42
7	A	1573	1505	112.13
8	A	1505	1440	8.80
9	A	1498	1433	28.16
10	A	1442	1380	22.32
11	A	1427	1365	1.61
12	A	1237	1184	72.68
13	A	1166	1115	21.30
14	A	1155	1105	0.62
15	A	1034	989	0.25
16	A	983	940	21.86
17	A	778	745	0.87
18	A	549	526	48.30
19	A	302	289	14.18
20	A	285	273	74.17
21	A	94	90	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16421.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15710.7 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 mPW1PW91/6-311G**

A	B	C
0.66940	0.20609	0.16242

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.433	0.004
O2	1.367	-0.670	-0.000
N3	-0.469	0.657	-0.020
C4	-1.416	-0.439	0.005
H5	1.455	1.362	0.018
H6	-0.798	1.603	0.056
H7	-2.410	-0.055	-0.219
H8	-1.138	-1.178	-0.746
H9	-1.430	-0.934	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2124	1.3498	2.4388	1.1031	2.0317	3.3155	2.6747	2.8407
O2	1.2124		2.2650	2.7921	2.0342	3.1392	3.8327	2.6620	2.9750
N3	1.3498	2.2650		1.4485	2.0498	1.0045	2.0771	2.0835	2.1096
C4	2.4388	2.7921	1.4485		3.3894	2.1340	1.0889	1.0897	1.0927
H5	1.1031	2.0342	2.0498	3.3894		2.2664	4.1237	3.7093	3.8106
H6	2.0317	3.1392	1.0045	2.1340	2.2664		2.3287	2.9141	2.7722
H7	3.3155	3.8327	2.0771	1.0889	4.1237	2.3287		1.7771	1.7795
H8	2.6747	2.6620	2.0835	1.0897	3.7093	2.9141	1.7771		1.7669
H9	2.8407	2.9750	2.1096	1.0927	3.8106	2.7722	1.7795	1.7669

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	121.233	C1	N3	H6	118.565
O2	C1	N3	124.163	O2	C1	H5	122.849
N3	C1	H5	112.984	N3	C4	H7	109.065
N3	C4	H8	109.534	N3	C4	H9	111.465
C4	N3	H6	119.809	H7	C4	H8	109.317
H7	C4	H9	109.309	H8	C4	H9	108.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.277
2	O	-0.379
3	N	-0.413
4	C	-0.199
5	H	0.072
6	H	0.229
7	H	0.130
8	H	0.153
9	H	0.130

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

	x	y	z	Total
	-2.887	2.592	-0.001	3.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.358	2.602	0.000
y	2.602	-21.972	-0.001
z	0.000	-0.001	-24.599

Traceless
	x	y	z
x	-2.073	2.602	0.000
y	2.602	3.007	-0.001
z	0.000	-0.001	-0.934

Polar
3z²-r²	-1.869
x²-y²	-3.387
xy	2.602
xz	0.000
yz	-0.001

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

	x	y	z
x	6.066	-0.082	0.000
y	-0.082	5.083	-0.000
z	0.000	-0.000	3.292

<r²> (average value of r²) Å²

<r²>	77.887
(<r²>)^1/2	8.825

	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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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