CCCBDB calculation results Page

using model chemistry: BLYP/3-21G*

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 BLYP/3-21G*

	hartrees
Energy at 0K	-207.972541
Energy at 298.15K	-207.978615
HF Energy	-207.972541
Nuclear repulsion energy	116.976053

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3389	6.56
2	A'	3040	3020	16.83
3	A'	2954	2935	53.73
4	A'	2816	2797	112.73
5	A'	1689	1678	249.76
6	A'	1550	1540	14.17
7	A'	1457	1448	7.26
8	A'	1430	1421	1.60
9	A'	1397	1387	12.18
10	A'	1249	1240	61.40
11	A'	1097	1090	60.76
12	A'	968	962	42.27
13	A'	583	579	13.28
14	A'	335	333	6.26
15	A"	2994	2975	41.55
16	A"	1515	1505	6.98
17	A"	1124	1116	0.32
18	A"	1031	1024	1.20
19	A"	661	657	147.56
20	A"	216	214	2.10
21	A"	129	129	0.36

Unscaled Zero Point Vibrational Energy (zpe) 15822.1 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15719.3 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 BLYP/3-21G*

A	B	C
1.44477	0.14006	0.13090

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	-0.762	0.000
O2	1.441	-1.255	0.000
N3	0.000	0.590	0.000
C4	-1.373	1.136	0.000
H5	-0.648	-1.359	0.000
H6	0.795	1.239	0.000
H7	-2.075	0.287	0.000
H8	-1.568	1.749	0.897
H9	-1.568	1.749	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2471	1.3840	2.5275	1.1160	2.0624	2.5923	3.2534	3.2534
O2	1.2471		2.3409	3.6929	2.0914	2.5759	3.8394	4.3456	4.3456
N3	1.3840	2.3409		1.4779	2.0535	1.0263	2.0970	2.1466	2.1466
C4	2.5275	3.6929	1.4779		2.5983	2.1709	1.1015	1.1041	1.1041
H5	1.1160	2.0914	2.0535	2.5983		2.9714	2.1786	3.3633	3.3633
H6	2.0624	2.5759	1.0263	2.1709	2.9714		3.0239	2.5789	2.5789
H7	2.5923	3.8394	2.0970	1.1015	2.1786	3.0239		1.7888	1.7888
H8	3.2534	4.3456	2.1466	1.1041	3.3633	2.5789	1.7888		1.7947
H9	3.2534	4.3456	2.1466	1.1041	3.3633	2.5789	1.7888	1.7947

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	124.017	C1	N3	H6	116.890
O2	C1	N3	125.595	O2	C1	H5	124.415
N3	C1	H5	109.990	N3	C4	H7	107.884
N3	C4	H8	111.666	N3	C4	H9	111.666
C4	N3	H6	119.093	H7	C4	H8	108.391
H7	C4	H9	108.391	H8	C4	H9	108.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.385
2	O	-0.443
3	N	-0.595
4	C	-0.368
5	H	0.127
6	H	0.297
7	H	0.204
8	H	0.197
9	H	0.197

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

	x	y	z	Total
	-2.668	2.726	0.000	3.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.647	3.488	0.000
y	3.488	-24.108	0.000
z	0.000	0.000	-24.606

Traceless
	x	y	z
x	-1.289	3.488	0.000
y	3.488	1.018	0.000
z	0.000	0.000	0.271

Polar
3z²-r²	0.543
x²-y²	-1.538
xy	3.488
xz	0.000
yz	0.000

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

	x	y	z
x	5.267	-1.124	0.000
y	-1.124	5.388	0.000
z	0.000	0.000	2.495

<r²> (average value of r²) Å²

<r²>	91.667
(<r²>)^1/2	9.574

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-207.972541
Energy at 298.15K	-207.978615
HF Energy	-207.972541
Nuclear repulsion energy	116.976053

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 BLYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G*

A	B	C
1.44477	0.14006	0.13090

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-207.975048
Energy at 298.15K	-207.981269
HF Energy	-207.975048
Nuclear repulsion energy	119.458377

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3411	7.66
2	A	3068	3048	1.97
3	A	3012	2992	40.38
4	A	2965	2946	45.39
5	A	2846	2827	139.61
6	A	1664	1653	142.19
7	A	1544	1534	21.52
8	A	1536	1526	8.58
9	A	1467	1458	67.26
10	A	1418	1409	35.01
11	A	1382	1373	4.99
12	A	1147	1139	50.12
13	A	1140	1132	74.37
14	A	1128	1121	0.84
15	A	1005	998	0.32
16	A	905	900	9.86
17	A	758	753	0.37
18	A	550	546	82.72
19	A	318	316	62.83
20	A	300	298	14.67
21	A	164	163	0.04

Unscaled Zero Point Vibrational Energy (zpe) 15874.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15771.0 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 BLYP/3-21G*

A	B	C
0.62196	0.20244	0.15738

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.873	0.450	0.003
O2	1.401	-0.683	0.000
N3	-0.486	0.677	-0.015
C4	-1.436	-0.459	0.003
H5	1.442	1.407	0.013
H6	-0.840	1.635	0.049
H7	-2.444	-0.091	-0.230
H8	-1.136	-1.203	-0.751
H9	-1.454	-0.965	0.984

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2499	1.3774	2.4807	1.1143	2.0834	3.3690	2.7079	2.8949
O2	1.2499		2.3257	2.8455	2.0907	3.2246	3.8977	2.6963	3.0336
N3	1.3774	2.3257		1.4805	2.0621	1.0236	2.1147	2.1204	2.1522
C4	2.4807	2.8455	1.4805		3.4301	2.1771	1.0990	1.1007	1.1041
H5	1.1143	2.0907	2.0621	3.4301		2.2943	4.1727	3.7473	3.8685
H6	2.0834	3.2246	1.0236	2.1771	2.2943		2.3725	2.9627	2.8305
H7	3.3690	3.8977	2.1147	1.0990	4.1727	2.3725		1.7943	1.7943
H8	2.7079	2.6963	2.1204	1.1007	3.7473	2.9627	1.7943		1.7798
H9	2.8949	3.0336	2.1522	1.1041	3.8685	2.8305	1.7943	1.7798

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	120.414	C1	N3	H6	119.672
O2	C1	N3	124.488	O2	C1	H5	124.240
N3	C1	H5	111.271	N3	C4	H7	109.239
N3	C4	H8	109.587	N3	C4	H9	111.931
C4	N3	H6	119.664	H7	C4	H8	109.320
H7	C4	H9	109.063	H8	C4	H9	107.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.381
2	O	-0.443
3	N	-0.594
4	C	-0.380
5	H	0.139
6	H	0.291
7	H	0.190
8	H	0.225
9	H	0.190

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

	x	y	z	Total
	-2.718	2.309	-0.002	3.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.068	2.146	0.002
y	2.146	-21.965	-0.003
z	0.002	-0.003	-24.611

Traceless
	x	y	z
x	-1.779	2.146	0.002
y	2.146	2.874	-0.003
z	0.002	-0.003	-1.094

Polar
3z²-r²	-2.189
x²-y²	-3.102
xy	2.146
xz	0.002
yz	-0.003

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

	x	y	z
x	5.779	-0.036	-0.000
y	-0.036	4.669	-0.001
z	-0.000	-0.001	2.487

<r²> (average value of r²) Å²

<r²>	79.721
(<r²>)^1/2	8.929

	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: BLYP/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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