CCCBDB calculation results Page

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-209.157344
Energy at 298.15K	-209.163321
HF Energy	-209.157344
Nuclear repulsion energy	118.912352

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3493	17.51
2	A'	3060	3020	16.08
3	A'	2966	2928	62.85
4	A'	2846	2809	98.37
5	A'	1738	1715	483.46
6	A'	1500	1481	14.47
7	A'	1445	1426	0.66
8	A'	1435	1416	8.35
9	A'	1363	1345	9.61
10	A'	1267	1251	100.32
11	A'	1127	1113	35.08
12	A'	986	973	39.28
13	A'	597	589	11.81
14	A'	336	332	7.16
15	A"	3016	2977	29.60
16	A"	1456	1438	5.39
17	A"	1126	1112	0.37
18	A"	997	984	2.75
19	A"	599	591	101.28
20	A"	195	192	0.49
21	A"	95	94	0.46

Unscaled Zero Point Vibrational Energy (zpe) 15844.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 15638.4 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 B97D3/6-311+G(3df,2p)

A	B	C
1.48723	0.14492	0.13545

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.759	0.000
O2	1.406	-1.236	0.000
N3	0.000	0.573	0.000
C4	-1.338	1.135	0.000
H5	-0.637	-1.381	0.000
H6	0.797	1.197	0.000
H7	-2.063	0.316	0.000
H8	-1.516	1.748	0.891
H9	-1.516	1.748	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2178	1.3621	2.4947	1.1124	2.0215	2.5826	3.2132	3.2132
O2	1.2178		2.2909	3.6265	2.0483	2.5076	3.8001	4.2703	4.2703
N3	1.3621	2.2909		1.4515	2.0547	1.0121	2.0786	2.1149	2.1149
C4	2.4947	3.6265	1.4515		2.6114	2.1362	1.0932	1.0961	1.0961
H5	1.1124	2.0483	2.0547	2.6114		2.9494	2.2161	3.3697	3.3697
H6	2.0215	2.5076	1.0121	2.1362	2.9494		2.9922	2.5392	2.5392
H7	2.5826	3.8001	2.0786	1.0932	2.2161	2.9922		1.7730	1.7730
H8	3.2132	4.2703	2.1149	1.0961	3.3697	2.5392	1.7730		1.7818
H9	3.2132	4.2703	2.1149	1.0961	3.3697	2.5392	1.7730	1.7818

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	124.810	C1	N3	H6	115.986
O2	C1	N3	125.489	O2	C1	H5	122.753
N3	C1	H5	111.758	N3	C4	H7	108.723
N3	C4	H8	111.555	N3	C4	H9	111.555
C4	N3	H6	119.203	H7	C4	H8	108.089
H7	C4	H9	108.089	H8	C4	H9	108.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.690
2	O	-0.655
3	N	-0.651
4	C	0.025
5	H	0.088
6	H	0.168
7	H	0.110
8	H	0.112
9	H	0.112

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

	x	y	z	Total
	-3.099	2.870	0.000	4.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.050	4.102	0.000
y	4.102	-24.667	0.000
z	0.000	0.000	-24.962

Traceless
	x	y	z
x	-2.236	4.102	0.000
y	4.102	1.340	0.000
z	0.000	0.000	0.897

Polar
3z²-r²	1.793
x²-y²	-2.384
xy	4.102
xz	0.000
yz	0.000

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

	x	y	z
x	6.981	-1.272	0.000
y	-1.272	6.905	0.000
z	0.000	0.000	4.389

<r²> (average value of r²) Å²

<r²>	89.744
(<r²>)^1/2	9.473

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-209.157344
Energy at 298.15K	-209.163321
HF Energy	-209.157344
Nuclear repulsion energy	118.912352

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 B97D3/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
1.48723	0.14492	0.13545

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-209.158875
Energy at 298.15K	-209.164774
HF Energy	-209.158875
Nuclear repulsion energy	120.971256

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3521	14.17
2	A	3093	3052	1.61
3	A	3027	2988	29.46
4	A	2975	2936	52.13
5	A	2862	2824	127.96
6	A	1731	1709	333.08
7	A	1518	1499	74.51
8	A	1471	1452	6.25
9	A	1458	1439	33.24
10	A	1411	1393	19.34
11	A	1388	1370	4.67
12	A	1185	1170	75.37
13	A	1133	1118	23.24
14	A	1128	1113	0.84
15	A	982	969	0.19
16	A	928	916	16.78
17	A	750	740	0.28
18	A	539	532	39.74
19	A	288	284	12.66
20	A	262	259	58.67
21	A	25	25	0.12

Unscaled Zero Point Vibrational Energy (zpe) 15860.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 15654.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.66731	0.20121	0.15927

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	0.428	-0.000
O2	1.417	-0.660	0.000
N3	-0.476	0.640	-0.000
C4	-1.459	-0.433	-0.000
H5	1.433	1.386	-0.000
H6	-0.796	1.597	-0.000
H7	-2.093	-0.385	-0.892
H8	-0.917	-1.380	0.000
H9	-2.093	-0.385	0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2186	1.3625	2.4828	1.1108	2.0351	3.1993	2.5418	3.1994
O2	1.2186		2.2968	2.8849	2.0459	3.1615	3.6321	2.4424	3.6324
N3	1.3625	2.2968		1.4548	2.0502	1.0095	2.1118	2.0668	2.1118
C4	2.4828	2.8849	1.4548		3.4166	2.1357	1.0953	1.0904	1.0953
H5	1.1108	2.0459	2.0502	3.4166		2.2398	4.0456	3.6290	4.0457
H6	2.0351	3.1615	1.0095	2.1357	2.2398		2.5311	2.9791	2.5309
H7	3.1993	3.6321	2.1118	1.0953	4.0456	2.5311		1.7798	1.7832
H8	2.5418	2.4424	2.0668	1.0904	3.6290	2.9791	1.7798		1.7798
H9	3.1994	3.6324	2.1118	1.0953	4.0457	2.5309	1.7832	1.7798

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	122.419	C1	N3	H6	118.017
O2	C1	N3	125.279	O2	C1	H5	122.898
N3	C1	H5	111.812	N3	C4	H7	109.302
N3	C4	H8	109.361	N3	C4	H9	111.834
C4	N3	H6	119.025	H7	C4	H8	109.131
H7	C4	H9	109.026	H8	C4	H9	108.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.670
2	O	-0.635
3	N	-0.648
4	C	0.002
5	H	0.086
6	H	0.156
7	H	0.111
8	H	0.147
9	H	0.111

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

	x	y	z	Total
	-3.032	2.492	0.000	3.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.003	2.631	-0.000
y	2.631	-22.743	-0.000
z	-0.000	-0.000	-25.033

Traceless
	x	y	z
x	-2.115	2.631	-0.000
y	2.631	2.775	-0.000
z	-0.000	-0.000	-0.660

Polar
3z²-r²	-1.320
x²-y²	-3.260
xy	2.631
xz	-0.000
yz	-0.000

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

	x	y	z
x	7.475	-0.076	0.000
y	-0.076	6.240	0.000
z	0.000	0.000	4.445

<r²> (average value of r²) Å²

<r²>	79.455
(<r²>)^1/2	8.914

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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