CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-209.285808
Energy at 298.15K	-209.291873
HF Energy	-209.285808
Nuclear repulsion energy	119.379806

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3476	23.44
2	A'	3109	3005	14.92
3	A'	3021	2920	54.03
4	A'	2921	2823	87.96
5	A'	1792	1732	471.64
6	A'	1534	1483	15.72
7	A'	1484	1434	3.89
8	A'	1469	1420	8.50
9	A'	1399	1352	9.93
10	A'	1302	1259	111.83
11	A'	1159	1120	34.31
12	A'	1009	975	42.22
13	A'	612	591	13.39
14	A'	344	332	7.88
15	A"	3067	2965	28.98
16	A"	1486	1436	5.45
17	A"	1152	1113	0.38
18	A"	1040	1005	1.15
19	A"	622	601	107.16
20	A"	201	194	0.50
21	A"	105	101	0.31

Unscaled Zero Point Vibrational Energy (zpe) 16210.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15669.2 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 B3LYP/cc-pVTZ

A	B	C
1.50177	0.14595	0.13644

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.757	0.000
O2	1.401	-1.230	0.000
N3	0.000	0.569	0.000
C4	-1.333	1.132	0.000
H5	-0.629	-1.380	0.000
H6	0.796	1.188	0.000
H7	-2.059	0.319	0.000
H8	-1.512	1.744	0.887
H9	-1.512	1.744	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2117	1.3563	2.4878	1.1060	2.0111	2.5791	3.2045	3.2045
O2	1.2117		2.2799	3.6132	2.0351	2.4923	3.7905	4.2558	4.2558
N3	1.3563	2.2799		1.4475	2.0478	1.0087	2.0736	2.1099	2.1099
C4	2.4878	3.6132	1.4475		2.6091	2.1306	1.0891	1.0917	1.0917
H5	1.1060	2.0351	2.0478	2.6091		2.9369	2.2209	3.3650	3.3650
H6	2.0111	2.4923	1.0087	2.1306	2.9369		2.9841	2.5343	2.5343
H7	2.5791	3.7905	2.0736	1.0891	2.2209	2.9841		1.7644	1.7644
H8	3.2045	4.2558	2.1099	1.0917	3.3650	2.5343	1.7644		1.7731
H9	3.2045	4.2558	2.1099	1.0917	3.3650	2.5343	1.7644	1.7731

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	125.032	C1	N3	H6	115.719
O2	C1	N3	125.105	O2	C1	H5	122.753
N3	C1	H5	112.142	N3	C4	H7	108.845
N3	C4	H8	111.618	N3	C4	H9	111.618
C4	N3	H6	119.249	H7	C4	H8	108.015
H7	C4	H9	108.015	H8	C4	H9	108.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.150
2	O	-0.333
3	N	-0.111
4	C	-0.169
5	H	0.026
6	H	0.147
7	H	0.095
8	H	0.098
9	H	0.098

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

	x	y	z	Total
	-3.060	2.799	0.000	4.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.731	4.042	0.000
y	4.042	-24.569	0.000
z	0.000	0.000	-24.835

Traceless
	x	y	z
x	-2.029	4.042	0.000
y	4.042	1.214	0.000
z	0.000	0.000	0.815

Polar
3z²-r²	1.630
x²-y²	-2.161
xy	4.042
xz	0.000
yz	0.000

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

	x	y	z
x	6.181	-1.096	0.000
y	-1.096	6.197	0.000
z	0.000	0.000	3.774

<r²> (average value of r²) Å²

<r²>	89.111
(<r²>)^1/2	9.440

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-209.285808
Energy at 298.15K	-209.291873
HF Energy	-209.285808
Nuclear repulsion energy	119.379806

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 B3LYP/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ

A	B	C
1.50177	0.14595	0.13644

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-209.287322
Energy at 298.15K	-209.293370
HF Energy	-209.287322
Nuclear repulsion energy	121.473696

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3510	22.53
2	A	3143	3038	1.00
3	A	3076	2973	29.20
4	A	3029	2928	44.65
5	A	2934	2836	115.85
6	A	1783	1723	325.32
7	A	1557	1505	92.41
8	A	1503	1453	6.44
9	A	1493	1444	32.80
10	A	1444	1396	20.32
11	A	1423	1375	5.36
12	A	1219	1178	82.54
13	A	1161	1123	23.08
14	A	1154	1116	0.87
15	A	1023	989	0.00
16	A	952	920	17.25
17	A	769	743	0.66
18	A	541	523	39.91
19	A	297	287	13.49
20	A	270	261	64.50
21	A	70	68	0.08

Unscaled Zero Point Vibrational Energy (zpe) 16235.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15692.9 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 B3LYP/cc-pVTZ

A	B	C
0.67077	0.20326	0.16071

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.867	0.432	0.001
O2	-1.377	-0.671	-0.000
N3	0.466	0.652	-0.001
C4	1.430	-0.437	0.000
H5	-1.453	1.366	-0.001
H6	0.790	1.603	0.006
H7	1.227	-1.120	-0.823
H8	2.428	-0.020	-0.114
H9	1.380	-1.002	0.931

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2156	1.3511	2.4558	1.1021	2.0287	2.7340	3.3276	2.8235
O2	1.2156		2.2689	2.8166	2.0382	3.1412	2.7674	3.8615	2.9286
N3	1.3511	2.2689		1.4542	2.0477	1.0047	2.0968	2.0767	2.1075
C4	2.4558	2.8166	1.4542		3.4002	2.1381	1.0892	1.0872	1.0905
H5	1.1021	2.0382	2.0477	3.4002		2.2556	3.7469	4.1225	3.8083
H6	2.0287	3.1412	1.0047	2.1381	2.2556		2.8803	2.3092	2.8274
H7	2.7340	2.7674	2.0968	1.0892	3.7469	2.8803		1.7764	1.7649
H8	3.3276	3.8615	2.0767	1.0872	4.1225	2.3092	1.7764		1.7760
H9	2.8235	2.9286	2.1075	1.0905	3.8083	2.8274	1.7649	1.7760

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	122.149	C1	N3	H6	118.157
O2	C1	N3	124.165	O2	C1	H5	123.059
N3	C1	H5	112.776	N3	C4	H7	110.234
N3	C4	H8	108.741	N3	C4	H9	111.017
C4	N3	H6	119.691	H7	C4	H8	109.418
H7	C4	H9	108.127	H8	C4	H9	109.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.159
2	O	-0.347
3	N	-0.133
4	C	-0.186
5	H	0.041
6	H	0.146
7	H	0.125
8	H	0.097
9	H	0.097

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

	x	y	z	Total
	2.938	2.566	-0.000	3.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.827	-2.633	-0.000
y	-2.633	-22.452	-0.000
z	-0.000	-0.000	-24.859

Traceless
	x	y	z
x	-2.171	-2.633	-0.000
y	-2.633	2.891	-0.000
z	-0.000	-0.000	-0.720

Polar
3z²-r²	-1.439
x²-y²	-3.374
xy	-2.633
xz	-0.000
yz	-0.000

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

	x	y	z
x	6.636	0.045	0.000
y	0.045	5.539	-0.000
z	0.000	-0.000	3.768

<r²> (average value of r²) Å²

<r²>	78.759
(<r²>)^1/2	8.875

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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