CCCBDB calculation results Page

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

	hartrees
Energy at 0K	-208.123639
Energy at 298.15K	-208.129729
HF Energy	-208.123639
Nuclear repulsion energy	119.326018

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3465	30.55
2	A'	3066	3020	7.31
3	A'	2969	2924	47.16
4	A'	2852	2810	89.28
5	A'	1794	1767	514.28
6	A'	1481	1459	33.31
7	A'	1431	1410	11.77
8	A'	1398	1377	6.61
9	A'	1326	1306	17.69
10	A'	1279	1260	46.32
11	A'	1156	1138	14.55
12	A'	994	979	45.70
13	A'	608	599	15.49
14	A'	336	331	8.36
15	A"	3038	2993	14.15
16	A"	1416	1395	10.51
17	A"	1102	1085	0.00
18	A"	981	966	3.61
19	A"	629	619	122.52
20	A"	224	220	0.58
21	A"	134	132	0.31

Unscaled Zero Point Vibrational Energy (zpe) 15865.1 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15627.2 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 LSDA/6-31+G**

A	B	C
1.47851	0.14707	0.13730

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.750	0.000
O2	1.399	-1.231	0.000
N3	0.000	0.573	0.000
C4	-1.322	1.124	0.000
H5	-0.656	-1.374	0.000
H6	0.815	1.192	0.000
H7	-2.045	0.291	0.000
H8	-1.516	1.738	0.897
H9	-1.516	1.738	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2214	1.3514	2.4629	1.1222	2.0147	2.5443	3.1946	3.1946
O2	1.2214		2.2830	3.5987	2.0602	2.4923	3.7657	4.2563	4.2563
N3	1.3514	2.2830		1.4323	2.0545	1.0229	2.0648	2.1117	2.1117
C4	2.4629	3.5987	1.4323		2.5850	2.1377	1.1033	1.1044	1.1044
H5	1.1222	2.0602	2.0545	2.5850		2.9572	2.1681	3.3507	3.3507
H6	2.0147	2.4923	1.0229	2.1377	2.9572		2.9985	2.5560	2.5560
H7	2.5443	3.7657	2.0648	1.1033	2.1681	2.9985		1.7834	1.7834
H8	3.1946	4.2563	2.1117	1.1044	3.3507	2.5560	1.7834		1.7947
H9	3.1946	4.2563	2.1117	1.1044	3.3507	2.5560	1.7834	1.7947

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	124.423	C1	N3	H6	115.415
O2	C1	N3	125.011	O2	C1	H5	123.006
N3	C1	H5	111.983	N3	C4	H7	108.344
N3	C4	H8	112.062	N3	C4	H9	112.062
C4	N3	H6	120.162	H7	C4	H8	107.757
H7	C4	H9	107.757	H8	C4	H9	108.678

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.180
2	O	-0.462
3	N	-0.263
4	C	-0.483
5	H	0.123
6	H	0.330
7	H	0.184
8	H	0.196
9	H	0.196

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

	x	y	z	Total
	-3.189	3.031	0.000	4.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.133	4.228	0.000
y	4.228	-24.847	0.000
z	0.000	0.000	-25.377

Traceless
	x	y	z
x	-2.021	4.228	0.000
y	4.228	1.408	0.000
z	0.000	0.000	0.613

Polar
3z²-r²	1.226
x²-y²	-2.286
xy	4.228
xz	0.000
yz	0.000

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

	x	y	z
x	6.657	-1.313	0.000
y	-1.313	6.602	0.000
z	0.000	0.000	3.971

<r²> (average value of r²) Å²

<r²>	89.001
(<r²>)^1/2	9.434

Conformer 2 ()

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-208.123639
Energy at 298.15K	-208.129729
HF Energy	-208.123639
Nuclear repulsion energy	119.326018

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 LSDA/6-31+G**

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

A	B	C
1.47851	0.14707	0.13730

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

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

	hartrees
Energy at 0K	-208.125825
Energy at 298.15K	-208.131927
HF Energy	-208.125825
Nuclear repulsion energy	121.755124

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3503	28.93
2	A	3082	3036	0.27
3	A	3051	3005	14.30
4	A	2976	2932	38.27
5	A	2893	2850	104.02
6	A	1779	1752	345.80
7	A	1516	1493	98.77
8	A	1435	1414	13.01
9	A	1425	1404	17.37
10	A	1367	1347	26.39
11	A	1356	1336	4.65
12	A	1208	1190	30.64
13	A	1112	1095	23.98
14	A	1103	1087	0.18
15	A	986	971	29.53
16	A	967	952	0.72
17	A	752	741	0.12
18	A	555	546	58.27
19	A	308	303	64.42
20	A	296	291	15.96
21	A	99	97	0.19

Unscaled Zero Point Vibrational Energy (zpe) 15910.2 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15671.5 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 LSDA/6-31+G**

A	B	C
0.65376	0.21001	0.16398

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.855	0.443	0.004
O2	1.357	-0.674	-0.000
N3	-0.476	0.660	-0.018
C4	-1.399	-0.446	0.004
H5	1.457	1.383	0.014
H6	-0.817	1.618	0.053
H7	-2.410	-0.080	-0.222
H8	-1.096	-1.186	-0.754
H9	-1.399	-0.946	0.988

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2247	1.3490	2.4230	1.1160	2.0446	3.3151	2.6524	2.8243
O2	1.2247		2.2674	2.7655	2.0596	3.1599	3.8206	2.6169	2.9401
N3	1.3490	2.2674		1.4406	2.0637	1.0191	2.0813	2.0815	2.1079
C4	2.4230	2.7655	1.4406		3.3910	2.1443	1.0993	1.1016	1.1037
H5	1.1160	2.0596	2.0637	3.3910		2.2867	4.1414	3.7020	3.8112
H6	2.0446	3.1599	1.0191	2.1443	2.2867		2.3442	2.9305	2.7899
H7	3.3151	3.8206	2.0813	1.0993	4.1414	2.3442		1.7978	1.7997
H8	2.6524	2.6169	2.0815	1.1016	3.7020	2.9305	1.7978		1.7840
H9	2.8243	2.9401	2.1079	1.1037	3.8112	2.7899	1.7997	1.7840

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	120.555	C1	N3	H6	118.740
O2	C1	N3	123.447	O2	C1	H5	123.193
N3	C1	H5	113.356	N3	C4	H7	109.324
N3	C4	H8	109.201	N3	C4	H9	111.202
C4	N3	H6	120.361	H7	C4	H8	109.540
H7	C4	H9	109.564	H8	C4	H9	107.985

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.174
2	O	-0.473
3	N	-0.271
4	C	-0.485
5	H	0.129
6	H	0.317
7	H	0.190
8	H	0.229
9	H	0.190

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

	x	y	z	Total
	-3.098	2.689	-0.002	4.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.104	2.664	0.001
y	2.664	-22.684	-0.003
z	0.001	-0.003	-25.465

Traceless
	x	y	z
x	-2.029	2.664	0.001
y	2.664	3.101	-0.003
z	0.001	-0.003	-1.072

Polar
3z²-r²	-2.143
x²-y²	-3.420
xy	2.664
xz	0.001
yz	-0.003

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

	x	y	z
x	7.114	-0.190	0.000
y	-0.190	5.896	0.000
z	0.000	0.000	4.043

<r²> (average value of r²) Å²

<r²>	77.891
(<r²>)^1/2	8.826

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

using model chemistry: LSDA/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)