CCCBDB calculation results Page

using model chemistry: HF/6-31G**

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/6-31G**

	hartrees
Energy at 0K	-207.969928
Energy at 298.15K	-207.976061
HF Energy	-207.969928
Nuclear repulsion energy	120.386615

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3491	42.94
2	A'	3279	2959	32.66
3	A'	3190	2880	64.93
4	A'	3169	2860	71.19
5	A'	1987	1793	626.15
6	A'	1670	1508	28.81
7	A'	1634	1474	15.50
8	A'	1610	1453	7.65
9	A'	1534	1385	10.77
10	A'	1407	1270	175.19
11	A'	1266	1143	48.25
12	A'	1093	987	48.42
13	A'	660	596	19.34
14	A'	375	338	10.21
15	A"	3248	2931	47.50
16	A"	1614	1457	4.27
17	A"	1253	1131	1.98
18	A"	1179	1065	2.33
19	A"	652	588	175.66
20	A"	197	177	0.69
21	A"	72	65	1.17

Unscaled Zero Point Vibrational Energy (zpe) 17477.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15774.9 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 HF/6-31G**

A	B	C
1.52562	0.14826	0.13860

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.755	0.000
O2	1.390	-1.213	0.000
N3	0.000	0.561	0.000
C4	-1.328	1.123	0.000
H5	-0.606	-1.387	0.000
H6	0.787	1.171	0.000
H7	-2.056	0.321	0.000
H8	-1.500	1.732	0.881
H9	-1.500	1.732	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1949	1.3467	2.4766	1.0932	1.9900	2.5780	3.1862	3.1862
O2	1.1949		2.2537	3.5841	2.0035	2.4593	3.7723	4.2191	4.2191
N3	1.3467	2.2537		1.4421	2.0394	0.9958	2.0699	2.0969	2.0969
C4	2.4766	3.5841	1.4421		2.6114	2.1155	1.0829	1.0849	1.0849
H5	1.0932	2.0035	2.0394	2.6114		2.9123	2.2405	3.3616	3.3616
H6	1.9900	2.4593	0.9958	2.1155	2.9123		2.9672	2.5139	2.5139
H7	2.5780	3.7723	2.0699	1.0829	2.2405	2.9672		1.7538	1.7538
H8	3.1862	4.2191	2.0969	1.0849	3.3616	2.5139	1.7538		1.7626
H9	3.1862	4.2191	2.0969	1.0849	3.3616	2.5139	1.7538	1.7626

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	125.229	C1	N3	H6	115.507
O2	C1	N3	124.828	O2	C1	H5	122.168
N3	C1	H5	113.004	N3	C4	H7	109.300
N3	C4	H8	111.380	N3	C4	H9	111.380
C4	N3	H6	119.264	H7	C4	H8	108.005
H7	C4	H9	108.005	H8	C4	H9	108.653

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.580
2	O	-0.578
3	N	-0.676
4	C	-0.130
5	H	0.091
6	H	0.315
7	H	0.132
8	H	0.133
9	H	0.133

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

	x	y	z	Total
	-3.364	2.675	0.000	4.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.711	4.473	0.000
y	4.473	-24.303	0.000
z	0.000	0.000	-24.637

Traceless
	x	y	z
x	-2.241	4.473	0.000
y	4.473	1.371	0.000
z	0.000	0.000	0.870

Polar
3z²-r²	1.740
x²-y²	-2.408
xy	4.473
xz	0.000
yz	0.000

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

	x	y	z
x	5.001	-0.866	0.000
y	-0.866	4.962	0.000
z	0.000	0.000	2.916

<r²> (average value of r²) Å²

<r²>	87.906
(<r²>)^1/2	9.376

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-207.969928
Energy at 298.15K	-207.976061
HF Energy	-207.969928
Nuclear repulsion energy	120.386615

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/6-31G**

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

A	B	C
1.52562	0.14826	0.13860

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

Geometric Data calculated at HF/6-31G**

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/6-31G**

	hartrees
Energy at 0K	-207.971691
Energy at 298.15K	-207.977787
HF Energy	-207.971691
Nuclear repulsion energy	122.649644

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3525	44.25
2	A	3313	2990	13.13
3	A	3265	2947	42.54
4	A	3196	2885	38.80
5	A	3176	2867	125.31
6	A	1976	1784	420.03
7	A	1696	1531	194.06
8	A	1639	1479	10.37
9	A	1620	1462	19.44
10	A	1588	1433	12.09
11	A	1556	1405	9.63
12	A	1336	1206	109.58
13	A	1276	1152	2.19
14	A	1253	1131	9.05
15	A	1169	1055	7.66
16	A	1031	931	18.12
17	A	836	755	9.46
18	A	515	465	39.67
19	A	310	279	17.57
20	A	271	245	118.66
21	A	51	46	1.43

Unscaled Zero Point Vibrational Energy (zpe) 17488.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15785.0 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/6-31G**

A	B	C
0.67245	0.20986	0.16487

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.420	0.005
O2	1.376	-0.660	-0.000
N3	-0.464	0.647	-0.024
C4	-1.429	-0.430	0.006
H5	1.449	1.342	0.022
H6	-0.780	1.583	0.069
H7	-2.366	-0.080	-0.410
H8	-1.064	-1.252	-0.592
H9	-1.606	-0.790	1.015

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1956	1.3460	2.4448	1.0927	2.0138	3.2932	2.6200	2.9288
O2	1.1956		2.2567	2.8150	2.0035	3.1119	3.8085	2.5796	3.1524
N3	1.3460	2.2567		1.4469	2.0351	0.9925	2.0726	2.0712	2.1091
C4	2.4448	2.8150	1.4469		3.3799	2.1164	1.0825	1.0801	1.0856
H5	1.0927	2.0035	2.0351	3.3799		2.2418	4.0935	3.6633	3.8551
H6	2.0138	3.1119	0.9925	2.1164	2.2418		2.3475	2.9251	2.6852
H7	3.2932	3.8085	2.0726	1.0825	4.0935	2.3475		1.7611	1.7641
H8	2.6200	2.5796	2.0712	1.0801	3.6633	2.9251	1.7611		1.7570
H9	2.9288	3.1524	2.1091	1.0856	3.8551	2.6852	1.7641	1.7570

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	122.129	C1	N3	H6	118.102
O2	C1	N3	125.121	O2	C1	H5	122.157
N3	C1	H5	112.719	N3	C4	H7	109.194
N3	C4	H8	109.230	N3	C4	H9	111.983
C4	N3	H6	119.181	H7	C4	H8	109.040
H7	C4	H9	108.903	H8	C4	H9	108.446

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.563
2	O	-0.574
3	N	-0.681
4	C	-0.127
5	H	0.099
6	H	0.306
7	H	0.121
8	H	0.163
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
	-2.813	2.931	0.152	4.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.340	3.163	-0.038
y	3.163	-22.081	0.410
z	-0.038	0.410	-24.632

Traceless
	x	y	z
x	-1.984	3.163	-0.038
y	3.163	2.905	0.410
z	-0.038	0.410	-0.921

Polar
3z²-r²	-1.843
x²-y²	-3.259
xy	3.163
xz	-0.038
yz	0.410

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

	x	y	z
x	5.150	-0.198	-0.016
y	-0.198	4.567	-0.013
z	-0.016	-0.013	2.890

<r²> (average value of r²) Å²

<r²>	77.039
(<r²>)^1/2	8.777

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

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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