CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G

	hartrees
Energy at 0K	-207.967630
Energy at 298.15K	-207.973821
HF Energy	-207.967630
Nuclear repulsion energy	118.292445

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3428	21.12
2	A'	3130	3008	14.95
3	A'	3040	2922	44.52
4	A'	2939	2825	98.34
5	A'	1773	1704	319.74
6	A'	1584	1522	16.49
7	A'	1499	1441	4.16
8	A'	1485	1427	2.79
9	A'	1440	1384	15.82
10	A'	1312	1261	80.76
11	A'	1157	1112	44.50
12	A'	1016	977	49.89
13	A'	612	589	16.11
14	A'	350	336	6.93
15	A"	3095	2975	33.72
16	A"	1547	1487	9.51
17	A"	1160	1115	0.43
18	A"	1081	1039	0.25
19	A"	703	676	182.21
20	A"	221	213	1.44
21	A"	132	127	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16420.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15783.5 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 B3PW91/3-21G

A	B	C
1.46898	0.14358	0.13413

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	-0.749	0.000
O2	1.427	-1.236	0.000
N3	0.000	0.585	0.000
C4	-1.360	1.115	0.000
H5	-0.634	-1.351	0.000
H6	0.784	1.232	0.000
H7	-2.057	0.271	0.000
H8	-1.558	1.723	0.892
H9	-1.558	1.723	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2342	1.3657	2.4915	1.1064	2.0402	2.5626	3.2140	3.2140
O2	1.2342		2.3141	3.6467	2.0648	2.5506	3.7968	4.2967	4.2967
N3	1.3657	2.3141		1.4595	2.0377	1.0162	2.0813	2.1249	2.1249
C4	2.4915	3.6467	1.4595		2.5711	2.1469	1.0954	1.0970	1.0970
H5	1.1064	2.0648	2.0377	2.5711		2.9468	2.1580	3.3314	3.3314
H6	2.0402	2.5506	1.0162	2.1469	2.9468		2.9995	2.5532	2.5532
H7	2.5626	3.7968	2.0813	1.0954	2.1580	2.9995		1.7758	1.7758
H8	3.2140	4.2967	2.1249	1.0970	3.3314	2.5532	1.7758		1.7835
H9	3.2140	4.2967	2.1249	1.0970	3.3314	2.5532	1.7758	1.7835

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	123.712	C1	N3	H6	117.104
O2	C1	N3	125.692	O2	C1	H5	123.715
N3	C1	H5	110.593	N3	C4	H7	108.265
N3	C4	H8	111.660	N3	C4	H9	111.660
C4	N3	H6	119.184	H7	C4	H8	108.192
H7	C4	H9	108.192	H8	C4	H9	108.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.430
2	O	-0.491
3	N	-0.697
4	C	-0.438
5	H	0.164
6	H	0.338
7	H	0.233
8	H	0.230
9	H	0.230

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

	x	y	z	Total
	-2.930	2.791	0.000	4.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.716	3.818	0.000
y	3.818	-23.962	0.000
z	0.000	0.000	-24.551

Traceless
	x	y	z
x	-1.460	3.818	0.000
y	3.818	1.171	0.000
z	0.000	0.000	0.289

Polar
3z²-r²	0.577
x²-y²	-1.754
xy	3.818
xz	0.000
yz	0.000

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

	x	y	z
x	5.012	-1.044	0.000
y	-1.044	5.078	0.000
z	0.000	0.000	2.462

<r²> (average value of r²) Å²

<r²>	89.860
(<r²>)^1/2	9.479

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-207.967630
Energy at 298.15K	-207.973821
HF Energy	-207.967630
Nuclear repulsion energy	118.292445

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 B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G

A	B	C
1.46898	0.14358	0.13413

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-207.970113
Energy at 298.15K	-207.976454
HF Energy	-207.970113
Nuclear repulsion energy	120.817096

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3456	25.16
2	A	3159	3037	0.49
3	A	3109	2988	33.84
4	A	3049	2931	37.66
5	A	2971	2856	121.09
6	A	1747	1679	186.57
7	A	1582	1521	41.53
8	A	1568	1507	12.17
9	A	1521	1462	80.43
10	A	1460	1403	33.39
11	A	1430	1374	5.84
12	A	1218	1170	66.07
13	A	1175	1129	52.81
14	A	1164	1119	0.81
15	A	1062	1021	1.19
16	A	962	925	14.09
17	A	788	758	0.01
18	A	586	563	113.33
19	A	352	339	62.29
20	A	308	296	16.57
21	A	154	148	0.40

Unscaled Zero Point Vibrational Energy (zpe) 16479.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15839.8 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 B3PW91/3-21G

A	B	C
0.63543	0.20753	0.16126

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.447	0.001
O2	1.381	-0.677	0.001
N3	-0.482	0.672	-0.012
C4	-1.414	-0.456	0.003
H5	1.435	1.390	0.011
H6	-0.835	1.621	0.047
H7	-2.418	-0.096	-0.234
H8	-1.107	-1.193	-0.746
H9	-1.431	-0.955	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2376	1.3618	2.4481	1.1041	2.0637	3.3327	2.6686	2.8594
O2	1.2376		2.2996	2.8035	2.0673	3.1923	3.8503	2.6482	2.9897
N3	1.3618	2.2996		1.4641	2.0468	1.0138	2.0957	2.0998	2.1291
C4	2.4481	2.8035	1.4641		3.3952	2.1565	1.0927	1.0943	1.0972
H5	1.1041	2.0673	2.0468	3.3952		2.2826	4.1376	3.7023	3.8277
H6	2.0637	3.1923	1.0138	2.1565	2.2826		2.3523	2.9358	2.8035
H7	3.3327	3.8503	2.0957	1.0927	4.1376	2.3523		1.7843	1.7852
H8	2.6686	2.6482	2.0998	1.0943	3.7023	2.9358	1.7843		1.7715
H9	2.8594	2.9897	2.1291	1.0972	3.8277	2.8035	1.7852	1.7715

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	120.022	C1	N3	H6	119.903
O2	C1	N3	124.345	O2	C1	H5	123.867
N3	C1	H5	111.788	N3	C4	H7	109.233
N3	C4	H8	109.473	N3	C4	H9	111.659
C4	N3	H6	119.875	H7	C4	H8	109.350
H7	C4	H9	109.216	H8	C4	H9	107.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.419
2	O	-0.491
3	N	-0.695
4	C	-0.454
5	H	0.180
6	H	0.331
7	H	0.223
8	H	0.263
9	H	0.223

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

	x	y	z	Total
	-2.791	2.517	-0.002	3.758
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.003	2.519	0.001
y	2.519	-21.665	-0.002
z	0.001	-0.002	-24.559

Traceless
	x	y	z
x	-1.891	2.519	0.001
y	2.519	3.115	-0.002
z	0.001	-0.002	-1.225

Polar
3z²-r²	-2.449
x²-y²	-3.337
xy	2.519
xz	0.001
yz	-0.002

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

	x	y	z
x	5.437	-0.091	-0.000
y	-0.091	4.434	-0.000
z	-0.000	-0.000	2.457

<r²> (average value of r²) Å²

<r²>	78.133
(<r²>)^1/2	8.839

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

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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