CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

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 HF/LANL2DZ

	hartrees
Energy at 0K	-207.898573
Energy at 298.15K	-207.904740
HF Energy	-207.898573
Nuclear repulsion energy	119.028329

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3486	44.86
2	A'	3314	2982	53.95
3	A'	3272	2944	63.28
4	A'	3216	2894	64.02
5	A'	1854	1669	646.66
6	A'	1675	1508	18.32
7	A'	1621	1459	5.60
8	A'	1613	1452	4.70
9	A'	1531	1378	25.87
10	A'	1425	1282	196.90
11	A'	1263	1136	49.93
12	A'	1088	979	54.63
13	A'	641	577	21.75
14	A'	370	333	11.93
15	A"	3293	2963	56.30
16	A"	1644	1479	9.83
17	A"	1260	1134	2.91
18	A"	1161	1045	0.12
19	A"	745	671	255.97
20	A"	212	191	0.13
21	A"	68	61	0.18

Unscaled Zero Point Vibrational Energy (zpe) 17570.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 15812.0 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 HF/LANL2DZ

A	B	C
1.49964	0.14477	0.13534

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.755	0.000
O2	1.416	-1.229	0.000
N3	0.000	0.572	0.000
C4	-1.349	1.128	0.000
H5	-0.596	-1.390	0.000
H6	0.778	1.195	0.000
H7	-2.072	0.323	0.000
H8	-1.520	1.734	0.881
H9	-1.520	1.734	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2279	1.3568	2.4914	1.0841	2.0119	2.5899	3.1972	3.1972
O2	1.2279		2.2905	3.6324	2.0184	2.5060	3.8173	4.2630	4.2630
N3	1.3568	2.2905		1.4586	2.0500	0.9967	2.0868	2.1065	2.1065
C4	2.4914	3.6324	1.4586		2.6273	2.1276	1.0820	1.0827	1.0827
H5	1.0841	2.0184	2.0500	2.6273		2.9271	2.2607	3.3742	3.3742
H6	2.0119	2.5060	0.9967	2.1276	2.9271		2.9803	2.5197	2.5197
H7	2.5899	3.8173	2.0868	1.0820	2.2607	2.9803		1.7520	1.7520
H8	3.1972	4.2630	2.1065	1.0827	3.3742	2.5197	1.7520		1.7612
H9	3.1972	4.2630	2.1065	1.0827	3.3742	2.5197	1.7520	1.7612

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	124.437	C1	N3	H6	116.652
O2	C1	N3	124.718	O2	C1	H5	121.499
N3	C1	H5	113.783	N3	C4	H7	109.552
N3	C4	H8	111.106	N3	C4	H9	111.106
C4	N3	H6	118.911	H7	C4	H8	108.068
H7	C4	H9	108.068	H8	C4	H9	108.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.252
2	O	-0.433
3	N	-0.545
4	C	-0.398
5	H	0.153
6	H	0.378
7	H	0.187
8	H	0.203
9	H	0.203

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

	x	y	z	Total
	-4.116	3.026	0.000	5.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.226	5.498	0.000
y	5.498	-25.002	0.000
z	0.000	0.000	-25.201

Traceless
	x	y	z
x	-3.125	5.498	0.000
y	5.498	1.712	0.000
z	0.000	0.000	1.413

Polar
3z²-r²	2.826
x²-y²	-3.225
xy	5.498
xz	0.000
yz	0.000

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

	x	y	z
x	4.945	-1.029	0.000
y	-1.029	4.812	0.000
z	0.000	0.000	2.725

<r²> (average value of r²) Å²

<r²>	90.077
(<r²>)^1/2	9.491

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-207.898573
Energy at 298.15K	-207.904740
HF Energy	-207.898573
Nuclear repulsion energy	119.028329

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 HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ

A	B	C
1.49964	0.14477	0.13534

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-207.900071
Energy at 298.15K	-207.906278
HF Energy	-207.900071
Nuclear repulsion energy	121.375311

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3917	3525	51.90
2	A	3330	2996	36.40
3	A	3316	2984	49.34
4	A	3276	2948	82.89
5	A	3230	2907	53.57
6	A	1837	1654	388.10
7	A	1681	1513	175.72
8	A	1654	1488	77.88
9	A	1636	1472	11.39
10	A	1607	1446	26.83
11	A	1523	1370	35.69
12	A	1347	1212	97.29
13	A	1291	1162	0.54
14	A	1269	1142	0.61
15	A	1149	1034	4.70
16	A	1015	913	22.61
17	A	817	736	9.63
18	A	575	517	146.46
19	A	375	338	87.78
20	A	289	260	15.42
21	A	47	42	2.57

Unscaled Zero Point Vibrational Energy (zpe) 17589.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 15829.1 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 HF/LANL2DZ

A	B	C
0.64783	0.20784	0.16204

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.441	0.000
O2	1.386	-0.673	0.000
N3	-0.472	0.660	-0.000
C4	-1.433	-0.443	0.000
H5	1.461	1.346	0.000
H6	-0.803	1.596	0.003
H7	-2.433	-0.036	-0.046
H8	-1.273	-1.088	-0.853
H9	-1.333	-1.040	0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2291	1.3552	2.4622	1.0835	2.0298	3.3324	2.7630	2.7980
O2	1.2291		2.2867	2.8283	2.0198	3.1531	3.8718	2.8230	2.8869
N3	1.3552	2.2867		1.4631	2.0510	0.9932	2.0809	2.1029	2.1062
C4	2.4622	2.8283	1.4631		3.4021	2.1346	1.0807	1.0813	1.0817
H5	1.0835	2.0198	2.0510	3.4021		2.2781	4.1316	3.7579	3.7817
H6	2.0298	3.1531	0.9932	2.1346	2.2781		2.3066	2.8560	2.8334
H7	3.3324	3.8718	2.0809	1.0807	4.1316	2.3066		1.7619	1.7624
H8	2.7630	2.8230	2.1029	1.0813	3.7579	2.8560	1.7619		1.7524
H9	2.7980	2.8869	2.1062	1.0817	3.7817	2.8334	1.7624	1.7524

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	121.732	C1	N3	H6	118.803
O2	C1	N3	124.391	O2	C1	H5	121.577
N3	C1	H5	114.032	N3	C4	H7	108.845
N3	C4	H8	110.584	N3	C4	H9	110.826
C4	N3	H6	119.464	H7	C4	H8	109.163
H7	C4	H9	109.172	H8	C4	H9	108.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.253
2	O	-0.441
3	N	-0.560
4	C	-0.391
5	H	0.168
6	H	0.361
7	H	0.176
8	H	0.219
9	H	0.215

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

	x	y	z	Total
	-3.241	3.550	0.002	4.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.104	4.144	0.004
y	4.144	-22.610	0.027
z	0.004	0.027	-25.204

Traceless
	x	y	z
x	-2.197	4.144	0.004
y	4.144	3.045	0.027
z	0.004	0.027	-0.847

Polar
3z²-r²	-1.695
x²-y²	-3.495
xy	4.144
xz	0.004
yz	0.027

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

	x	y	z
x	4.905	-0.447	-0.008
y	-0.447	4.492	-0.005
z	-0.008	-0.005	2.691

<r²> (average value of r²) Å²

<r²>	78.397
(<r²>)^1/2	8.854

	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: HF/LANL2DZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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