CCCBDB calculation results Page

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*

	hartrees
Energy at 0K	-209.156838
Energy at 298.15K	-209.162921
HF Energy	-209.156838
Nuclear repulsion energy	119.798395

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3499	18.71
2	A'	3150	3020	21.13
3	A'	3054	2928	59.09
4	A'	2954	2831	104.75
5	A'	1852	1775	508.53
6	A'	1557	1493	23.87
7	A'	1511	1448	7.82
8	A'	1484	1423	5.94
9	A'	1415	1356	9.82
10	A'	1322	1267	106.32
11	A'	1187	1138	28.33
12	A'	1026	983	47.07
13	A'	621	595	15.40
14	A'	351	336	8.64
15	A"	3113	2984	36.67
16	A"	1506	1443	7.45
17	A"	1158	1110	0.44
18	A"	1044	1001	0.35
19	A"	641	614	136.59
20	A"	205	197	1.09
21	A"	100	96	0.88

Unscaled Zero Point Vibrational Energy (zpe) 16449.5 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15768.5 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 B1B95/6-311G*

A	B	C
1.50836	0.14712	0.13751

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.754	0.000
O2	1.393	-1.228	0.000
N3	0.000	0.569	0.000
C4	-1.325	1.128	0.000
H5	-0.632	-1.374	0.000
H6	0.796	1.185	0.000
H7	-2.049	0.314	0.000
H8	-1.507	1.738	0.887
H9	-1.507	1.738	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2057	1.3533	2.4769	1.1068	2.0060	2.5662	3.1944	3.1944
O2	1.2057		2.2738	3.5976	2.0307	2.4863	3.7717	4.2416	4.2416
N3	1.3533	2.2738		1.4386	2.0435	1.0070	2.0647	2.1030	2.1030
C4	2.4769	3.5976	1.4386		2.5966	2.1225	1.0891	1.0914	1.0914
H5	1.1068	2.0307	2.0435	2.5966		2.9313	2.2038	3.3518	3.3518
H6	2.0060	2.4863	1.0070	2.1225	2.9313		2.9756	2.5289	2.5289
H7	2.5662	3.7717	2.0647	1.0891	2.2038	2.9756		1.7628	1.7628
H8	3.1944	4.2416	2.1030	1.0914	3.3518	2.5289	1.7628		1.7741
H9	3.1944	4.2416	2.1030	1.0914	3.3518	2.5289	1.7628	1.7741

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	125.007	C1	N3	H6	115.616
O2	C1	N3	125.285	O2	C1	H5	122.777
N3	C1	H5	111.938	N3	C4	H7	108.752
N3	C4	H8	111.720	N3	C4	H9	111.720
C4	N3	H6	119.378	H7	C4	H8	107.887
H7	C4	H9	107.887	H8	C4	H9	108.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.215
2	O	-0.368
3	N	-0.526
4	C	-0.499
5	H	0.145
6	H	0.345
7	H	0.225
8	H	0.232
9	H	0.232

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

	x	y	z	Total
	-2.962	2.789	0.000	4.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.181	4.011	0.000
y	4.011	-24.170	0.000
z	0.000	0.000	-24.670

Traceless
	x	y	z
x	-1.761	4.011	0.000
y	4.011	1.256	0.000
z	0.000	0.000	0.505

Polar
3z²-r²	1.010
x²-y²	-2.011
xy	4.011
xz	0.000
yz	0.000

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

	x	y	z
x	5.594	-1.022	0.000
y	-1.022	5.629	0.000
z	0.000	0.000	3.226

<r²> (average value of r²) Å²

<r²>	88.329
(<r²>)^1/2	9.398

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-209.156838
Energy at 298.15K	-209.162921
HF Energy	-209.156838
Nuclear repulsion energy	119.798395

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 B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*

A	B	C
1.50836	0.14712	0.13751

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-209.158763
Energy at 298.15K	-209.164894
HF Energy	-209.158763
Nuclear repulsion energy	122.041516

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3532	19.25
2	A	3190	3058	1.63
3	A	3121	2992	37.71
4	A	3062	2935	48.38
5	A	2972	2849	135.92
6	A	1838	1762	351.15
7	A	1588	1522	112.41
8	A	1521	1458	8.99
9	A	1513	1450	34.41
10	A	1459	1399	20.08
11	A	1433	1374	3.15
12	A	1242	1191	75.32
13	A	1175	1126	21.29
14	A	1161	1113	0.80
15	A	1025	982	0.36
16	A	987	946	21.73
17	A	781	749	0.85
18	A	551	528	54.79
19	A	317	304	13.12
20	A	280	269	79.74
21	A	89	86	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16494.8 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15811.9 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 B1B95/6-311G*

A	B	C
0.67091	0.20678	0.16292

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.433	0.004
O2	1.362	-0.669	-0.000
N3	-0.470	0.658	-0.020
C4	-1.410	-0.440	0.005
H5	1.455	1.359	0.018
H6	-0.801	1.602	0.057
H7	-2.405	-0.062	-0.215
H8	-1.131	-1.174	-0.747
H9	-1.418	-0.935	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2109	1.3480	2.4310	1.1017	2.0312	3.3088	2.6660	2.8289
O2	1.2109		2.2617	2.7809	2.0303	3.1365	3.8215	2.6506	2.9583
N3	1.3480	2.2617		1.4458	2.0490	1.0036	2.0742	2.0794	2.1052
C4	2.4310	2.7809	1.4458		3.3832	2.1319	1.0872	1.0878	1.0908
H5	1.1017	2.0303	2.0490	3.3832		2.2694	4.1203	3.7003	3.8000
H6	2.0312	3.1365	1.0036	2.1319	2.2694		2.3277	2.9099	2.7687
H7	3.3088	3.8215	2.0742	1.0872	4.1203	2.3277		1.7736	1.7768
H8	2.6660	2.6506	2.0794	1.0878	3.7003	2.9099	1.7736		1.7642
H9	2.8289	2.9583	2.1052	1.0908	3.8000	2.7687	1.7768	1.7642

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	120.911	C1	N3	H6	118.750
O2	C1	N3	124.135	O2	C1	H5	122.714
N3	C1	H5	113.147	N3	C4	H7	109.125
N3	C4	H8	109.506	N3	C4	H9	111.418
C4	N3	H6	119.921	H7	C4	H8	109.268
H7	C4	H9	109.338	H8	C4	H9	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.206
2	O	-0.370
3	N	-0.533
4	C	-0.517
5	H	0.157
6	H	0.346
7	H	0.227
8	H	0.258
9	H	0.227

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

	x	y	z	Total
	-2.895	2.613	0.000	3.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.378	2.523	0.000
y	2.523	-21.917	0.001
z	0.000	0.001	-24.699

Traceless
	x	y	z
x	-2.070	2.523	0.000
y	2.523	3.122	0.001
z	0.000	0.001	-1.051

Polar
3z²-r²	-2.103
x²-y²	-3.461
xy	2.523
xz	0.000
yz	0.001

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

	x	y	z
x	5.985	-0.088	-0.000
y	-0.088	5.001	-0.000
z	-0.000	-0.000	3.217

<r²> (average value of r²) Å²

<r²>	77.707
(<r²>)^1/2	8.815

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

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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