CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31+G**

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 B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-209.220545
Energy at 298.15K	-209.226585
HF Energy	-209.220545
Nuclear repulsion energy	118.828099

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3475	28.27
2	A'	3129	3013	15.74
3	A'	3035	2922	58.10
4	A'	2965	2854	80.63
5	A'	1783	1717	551.73
6	A'	1536	1479	19.16
7	A'	1485	1429	5.14
8	A'	1472	1417	8.03
9	A'	1397	1345	12.10
10	A'	1306	1257	112.70
11	A'	1161	1118	34.20
12	A'	1011	973	41.76
13	A'	609	586	14.37
14	A'	343	330	7.93
15	A"	3092	2977	25.87
16	A"	1490	1434	7.24
17	A"	1150	1107	0.49
18	A"	1029	990	1.89
19	A"	616	593	128.15
20	A"	201	193	0.50
21	A"	104	100	0.65

Unscaled Zero Point Vibrational Energy (zpe) 16261.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15654.5 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 B3LYPultrafine/6-31+G**

A	B	C
1.48906	0.14466	0.13524

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.761	0.000
O2	1.406	-1.239	0.000
N3	0.000	0.570	0.000
C4	-1.336	1.142	0.000
H5	-0.631	-1.389	0.000
H6	0.803	1.187	0.000
H7	-2.068	0.329	0.000
H8	-1.508	1.755	0.891
H9	-1.508	1.755	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2226	1.3600	2.4964	1.1073	2.0168	2.5886	3.2132	3.2132
O2	1.2226		2.2905	3.6307	2.0428	2.4991	3.8108	4.2719	4.2719
N3	1.3600	2.2905		1.4532	2.0584	1.0128	2.0815	2.1153	2.1153
C4	2.4964	3.6307	1.4532		2.6272	2.1397	1.0932	1.0956	1.0956
H5	1.1073	2.0428	2.0584	2.6272		2.9487	2.2397	3.3840	3.3840
H6	2.0168	2.4991	1.0128	2.1397	2.9487		2.9961	2.5417	2.5417
H7	2.5886	3.8108	2.0815	1.0932	2.2397	2.9961		1.7720	1.7720
H8	3.2132	4.2719	2.1153	1.0956	3.3840	2.5417	1.7720		1.7822
H9	3.2132	4.2719	2.1153	1.0956	3.3840	2.5417	1.7720	1.7822

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	125.064	C1	N3	H6	115.637
O2	C1	N3	124.887	O2	C1	H5	122.428
N3	C1	H5	112.684	N3	C4	H7	108.837
N3	C4	H8	111.409	N3	C4	H9	111.409
C4	N3	H6	119.299	H7	C4	H8	108.113
H7	C4	H9	108.113	H8	C4	H9	108.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.295
2	O	-0.502
3	N	-0.330
4	C	-0.335
5	H	0.100
6	H	0.309
7	H	0.150
8	H	0.157
9	H	0.157

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

	x	y	z	Total
	-3.357	2.957	0.000	4.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.304	4.402	0.000
y	4.402	-24.873	0.000
z	0.000	0.000	-25.265

Traceless
	x	y	z
x	-2.235	4.402	0.000
y	4.402	1.412	0.000
z	0.000	0.000	0.823

Polar
3z²-r²	1.647
x²-y²	-2.432
xy	4.402
xz	0.000
yz	0.000

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

	x	y	z
x	6.297	-1.270	0.000
y	-1.270	6.280	0.000
z	0.000	0.000	3.849

<r²> (average value of r²) Å²

<r²>	90.018
(<r²>)^1/2	9.488

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-209.220545
Energy at 298.15K	-209.226585
HF Energy	-209.220545
Nuclear repulsion energy	118.828099

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 B3LYPultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31+G**

A	B	C
1.48906	0.14466	0.13524

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-209.221999
Energy at 298.15K	-209.227965
HF Energy	-209.221999
Nuclear repulsion energy	120.926870

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3503	26.00
2	A	3165	3047	0.70
3	A	3099	2984	27.48
4	A	3042	2929	46.73
5	A	2975	2864	109.90
6	A	1778	1711	388.39
7	A	1560	1502	106.49
8	A	1506	1450	9.31
9	A	1495	1439	35.24
10	A	1447	1393	19.28
11	A	1422	1369	7.51
12	A	1224	1178	75.11
13	A	1161	1117	24.46
14	A	1153	1110	0.86
15	A	1015	978	0.01
16	A	955	920	19.06
17	A	765	736	0.74
18	A	543	523	53.02
19	A	294	283	13.70
20	A	279	269	75.05
21	A	32	30	0.07

Unscaled Zero Point Vibrational Energy (zpe) 16273.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15666.1 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 B3LYPultrafine/6-31+G**

A	B	C
0.66401	0.20167	0.15938

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.437	0.003
O2	1.387	-0.673	0.000
N3	-0.473	0.656	-0.019
C4	-1.434	-0.441	0.004
H5	1.460	1.369	0.017
H6	-0.800	1.608	0.057
H7	-2.430	-0.046	-0.208
H8	-1.170	-1.179	-0.756
H9	-1.444	-0.943	0.978

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2251	1.3584	2.4636	1.1050	2.0387	3.3393	2.7089	2.8636
O2	1.2251		2.2858	2.8307	2.0433	3.1605	3.8734	2.7138	3.0074
N3	1.3584	2.2858		1.4591	2.0608	1.0096	2.0880	2.0972	2.1204
C4	2.4636	2.8307	1.4591		3.4141	2.1458	1.0917	1.0924	1.0954
H5	1.1050	2.0433	2.0608	3.4141		2.2734	4.1459	3.7429	3.8352
H6	2.0387	3.1605	1.0096	2.1458	2.2734		2.3377	2.9273	2.7878
H7	3.3393	3.8734	2.0880	1.0917	4.1459	2.3377		1.7810	1.7836
H8	2.7089	2.7138	2.0972	1.0924	3.7429	2.9273	1.7810		1.7714
H9	2.8636	3.0074	2.1204	1.0954	3.8352	2.7878	1.7836	1.7714

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	121.904	C1	N3	H6	118.097
O2	C1	N3	124.372	O2	C1	H5	122.469
N3	C1	H5	113.158	N3	C4	H7	109.029
N3	C4	H8	109.720	N3	C4	H9	111.407
C4	N3	H6	119.621	H7	C4	H8	109.260
H7	C4	H9	109.273	H8	C4	H9	108.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.286
2	O	-0.516
3	N	-0.327
4	C	-0.334
5	H	0.101
6	H	0.295
7	H	0.150
8	H	0.195
9	H	0.150

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

	x	y	z	Total
	-3.130	2.726	-0.000	4.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.255	2.972	-0.000
y	2.972	-22.692	-0.001
z	-0.000	-0.001	-25.357

Traceless
	x	y	z
x	-2.231	2.972	-0.000
y	2.972	3.114	-0.001
z	-0.000	-0.001	-0.883

Polar
3z²-r²	-1.766
x²-y²	-3.563
xy	2.972
xz	-0.000
yz	-0.001

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

	x	y	z
x	6.762	-0.260	0.000
y	-0.260	5.595	0.000
z	0.000	0.000	3.913

<r²> (average value of r²) Å²

<r²>	79.521
(<r²>)^1/2	8.917

	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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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