CCCBDB calculation results Page

using model chemistry: HF/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 HF/3-21G*

	hartrees
Energy at 0K	-206.797119
Energy at 298.15K	-206.803382
HF Energy	-206.797119
Nuclear repulsion energy	119.500385

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3425	39.24
2	A'	3271	2952	28.32
3	A'	3200	2888	47.49
4	A'	3187	2877	64.68
5	A'	1911	1725	455.61
6	A'	1702	1536	13.38
7	A'	1631	1472	4.33
8	A'	1614	1457	7.15
9	A'	1571	1418	22.27
10	A'	1403	1267	157.90
11	A'	1245	1123	75.29
12	A'	1081	975	56.71
13	A'	652	589	20.27
14	A'	374	338	8.62
15	A"	3248	2932	43.11
16	A"	1667	1505	6.34
17	A"	1263	1140	4.61
18	A"	1208	1091	3.41
19	A"	754	680	238.48
20	A"	218	197	0.09
21	A"	104	94	0.03

Unscaled Zero Point Vibrational Energy (zpe) 17548.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15839.5 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 HF/3-21G*

A	B	C
1.50950	0.14585	0.13637

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	-0.747	0.000
O2	1.414	-1.218	0.000
N3	0.000	0.572	0.000
C4	-1.355	1.111	0.000
H5	-0.595	-1.366	0.000
H6	0.771	1.208	0.000
H7	-2.062	0.291	0.000
H8	-1.536	1.715	0.881
H9	-1.536	1.715	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2133	1.3518	2.4852	1.0847	2.0120	2.5759	3.1929	3.1929
O2	1.2133		2.2813	3.6180	2.0141	2.5100	3.7891	4.2525	4.2525
N3	1.3518	2.2813		1.4579	2.0275	0.9994	2.0805	2.1077	2.1077
C4	2.4852	3.6180	1.4579		2.5913	2.1277	1.0824	1.0832	1.0832
H5	1.0847	2.0141	2.0275	2.5913		2.9141	2.2134	3.3403	3.3403
H6	2.0120	2.5100	0.9994	2.1277	2.9141		2.9771	2.5211	2.5211
H7	2.5759	3.7891	2.0805	1.0824	2.2134	2.9771		1.7545	1.7545
H8	3.1929	4.2525	2.1077	1.0832	3.3403	2.5211	1.7545		1.7612
H9	3.1929	4.2525	2.1077	1.0832	3.3403	2.5211	1.7545	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	124.337	C1	N3	H6	116.883
O2	C1	N3	125.491	O2	C1	H5	122.333
N3	C1	H5	112.176	N3	C4	H7	109.074
N3	C4	H8	111.228	N3	C4	H9	111.228
C4	N3	H6	118.779	H7	C4	H8	108.223
H7	C4	H9	108.223	H8	C4	H9	108.769

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.644
2	O	-0.613
3	N	-0.892
4	C	-0.340
5	H	0.180
6	H	0.364
7	H	0.217
8	H	0.219
9	H	0.219

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

	x	y	z	Total
	-3.473	2.668	0.000	4.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.794	4.442	0.000
y	4.442	-24.427	0.000
z	0.000	0.000	-24.750

Traceless
	x	y	z
x	-2.205	4.442	0.000
y	4.442	1.345	0.000
z	0.000	0.000	0.860

Polar
3z²-r²	1.720
x²-y²	-2.367
xy	4.442
xz	0.000
yz	0.000

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

	x	y	z
x	4.632	-0.882	0.000
y	-0.882	4.521	0.000
z	0.000	0.000	2.353

<r²> (average value of r²) Å²

<r²>	89.027
(<r²>)^1/2	9.435

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-206.797119
Energy at 298.15K	-206.803382
HF Energy	-206.797119
Nuclear repulsion energy	119.500385

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/3-21G*

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

A	B	C
1.50950	0.14585	0.13637

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

Geometric Data calculated at HF/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 HF/3-21G*

	hartrees
Energy at 0K	-206.799539
Energy at 298.15K	-206.805915
HF Energy	-206.799539
Nuclear repulsion energy	121.855194

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3455	43.69
2	A	3322	2999	1.27
3	A	3251	2934	47.74
4	A	3205	2893	12.32
5	A	3198	2887	130.62
6	A	1888	1704	272.18
7	A	1702	1536	72.92
8	A	1684	1520	9.83
9	A	1651	1490	116.40
10	A	1597	1442	37.22
11	A	1562	1410	16.28
12	A	1306	1179	129.30
13	A	1280	1156	55.42
14	A	1266	1143	2.31
15	A	1197	1080	13.88
16	A	998	900	17.14
17	A	847	764	1.90
18	A	623	563	151.61
19	A	371	335	70.15
20	A	329	297	17.89
21	A	90	81	1.19

Unscaled Zero Point Vibrational Energy (zpe) 17597.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15883.3 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 HF/3-21G*

A	B	C
0.65774	0.20778	0.16268

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.434	-0.003
O2	1.362	-0.674	0.002
N3	-0.465	0.668	-0.012
C4	-1.416	-0.443	0.002
H5	1.455	1.339	0.014
H6	-0.799	1.604	0.051
H7	-2.404	-0.067	-0.217
H8	-1.140	-1.171	-0.746
H9	-1.432	-0.940	0.964

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2151	1.3483	2.4413	1.0817	2.0328	3.3119	2.6724	2.8442
O2	1.2151		2.2667	2.7868	2.0150	3.1397	3.8205	2.6583	2.9665
N3	1.3483	2.2667		1.4623	2.0342	0.9952	2.0838	2.0926	2.1154
C4	2.4413	2.7868	1.4623		3.3789	2.1377	1.0798	1.0802	1.0831
H5	1.0817	2.0150	2.0342	3.3789		2.2702	4.1139	3.6898	3.7992
H6	2.0328	3.1397	0.9952	2.1377	2.2702		2.3321	2.9073	2.7756
H7	3.3119	3.8205	2.0838	1.0798	4.1139	2.3321		1.7599	1.7612
H8	2.6724	2.6583	2.0926	1.0802	3.6898	2.9073	1.7599		1.7505
H9	2.8442	2.9665	2.1154	1.0831	3.7992	2.7756	1.7612	1.7505

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	120.542	C1	N3	H6	119.562
O2	C1	N3	124.240	O2	C1	H5	122.533
N3	C1	H5	113.222	N3	C4	H7	109.190
N3	C4	H8	109.870	N3	C4	H9	111.552
C4	N3	H6	119.684	H7	C4	H8	109.123
H7	C4	H9	109.029	H8	C4	H9	108.036

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.630
2	O	-0.617
3	N	-0.886
4	C	-0.358
5	H	0.195
6	H	0.353
7	H	0.210
8	H	0.262
9	H	0.210

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

	x	y	z	Total
	-2.759	2.874	0.000	3.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.589	3.552	-0.000
y	3.552	-22.078	-0.000
z	-0.000	-0.000	-24.777

Traceless
	x	y	z
x	-2.162	3.552	-0.000
y	3.552	3.105	-0.000
z	-0.000	-0.000	-0.944

Polar
3z²-r²	-1.887
x²-y²	-3.511
xy	3.552
xz	-0.000
yz	-0.000

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

	x	y	z
x	4.799	-0.242	0.000
y	-0.242	4.135	0.000
z	0.000	0.000	2.356

<r²> (average value of r²) Å²

<r²>	77.823
(<r²>)^1/2	8.822

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

using model chemistry: HF/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)