CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**

	hartrees
Energy at 0K	-209.180095
Energy at 298.15K	-209.186173
HF Energy	-209.180095
Nuclear repulsion energy	119.423200

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3488	24.03
2	A'	3124	3008	16.60
3	A'	3027	2915	54.66
4	A'	2922	2814	99.30
5	A'	1825	1758	482.47
6	A'	1532	1476	21.91
7	A'	1487	1432	6.65
8	A'	1461	1407	4.37
9	A'	1392	1341	10.15
10	A'	1306	1258	104.60
11	A'	1170	1126	26.16
12	A'	1014	977	47.24
13	A'	615	593	14.69
14	A'	340	327	8.25
15	A"	3084	2971	31.40
16	A"	1480	1425	7.14
17	A"	1145	1103	0.21
18	A"	1044	1005	0.69
19	A"	637	613	123.16
20	A"	208	200	0.67
21	A"	105	101	0.68

Unscaled Zero Point Vibrational Energy (zpe) 16268.5 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15668.2 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 B3PW91/6-311G**

A	B	C
1.49856	0.14622	0.13667

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.757	0.000
O2	1.398	-1.231	0.000
N3	0.000	0.570	0.000
C4	-1.330	1.131	0.000
H5	-0.636	-1.376	0.000
H6	0.799	1.188	0.000
H7	-2.055	0.314	0.000
H8	-1.512	1.743	0.890
H9	-1.512	1.743	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2097	1.3576	2.4849	1.1100	2.0121	2.5738	3.2046	3.2046
O2	1.2097		2.2802	3.6088	2.0396	2.4926	3.7832	4.2547	4.2547
N3	1.3576	2.2802		1.4436	2.0477	1.0099	2.0710	2.1099	2.1099
C4	2.4849	3.6088	1.4436		2.6015	2.1295	1.0922	1.0947	1.0947
H5	1.1100	2.0396	2.0477	2.6015		2.9386	2.2069	3.3594	3.3594
H6	2.0121	2.4926	1.0099	2.1295	2.9386		2.9845	2.5370	2.5370
H7	2.5738	3.7832	2.0710	1.0922	2.2069	2.9845		1.7684	1.7684
H8	3.2046	4.2547	2.1099	1.0947	3.3594	2.5370	1.7684		1.7792
H9	3.2046	4.2547	2.1099	1.0947	3.3594	2.5370	1.7684	1.7792

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	124.993	C1	N3	H6	115.619
O2	C1	N3	125.190	O2	C1	H5	123.042
N3	C1	H5	111.768	N3	C4	H7	108.718
N3	C4	H8	111.712	N3	C4	H9	111.712
C4	N3	H6	119.389	H7	C4	H8	107.924
H7	C4	H9	107.924	H8	C4	H9	108.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.275
2	O	-0.367
3	N	-0.399
4	C	-0.183
5	H	0.056
6	H	0.231
7	H	0.120
8	H	0.134
9	H	0.134

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

	x	y	z	Total
	-3.000	2.783	0.000	4.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.178	3.964	0.000
y	3.964	-24.184	0.000
z	0.000	0.000	-24.591

Traceless
	x	y	z
x	-1.791	3.964	0.000
y	3.964	1.200	0.000
z	0.000	0.000	0.590

Polar
3z²-r²	1.180
x²-y²	-1.994
xy	3.964
xz	0.000
yz	0.000

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

	x	y	z
x	5.735	-1.054	0.000
y	-1.054	5.761	0.000
z	0.000	0.000	3.322

<r²> (average value of r²) Å²

<r²>	88.762
(<r²>)^1/2	9.421

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-209.180095
Energy at 298.15K	-209.186173
HF Energy	-209.180095
Nuclear repulsion energy	119.423200

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 B3PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G**

A	B	C
1.49856	0.14622	0.13667

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-209.181953
Energy at 298.15K	-209.188073
HF Energy	-209.181953
Nuclear repulsion energy	121.619843

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3520	25.01
2	A	3156	3040	1.05
3	A	3093	2979	32.30
4	A	3034	2922	45.00
5	A	2942	2833	126.53
6	A	1811	1744	336.83
7	A	1561	1503	104.66
8	A	1497	1442	8.75
9	A	1489	1434	29.15
10	A	1434	1381	22.27
11	A	1419	1366	1.88
12	A	1226	1181	72.77
13	A	1158	1115	21.95
14	A	1148	1106	0.58
15	A	1023	986	0.14
16	A	973	937	20.92
17	A	773	745	0.72
18	A	548	528	48.20
19	A	299	288	14.02
20	A	284	274	72.43
21	A	96	92	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16309.5 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15707.7 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 B3PW91/6-311G**

A	B	C
0.66776	0.20499	0.16165

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.433	0.004
O2	1.373	-0.670	-0.000
N3	-0.470	0.657	-0.019
C4	-1.421	-0.440	0.005
H5	1.455	1.366	0.017
H6	-0.800	1.605	0.056
H7	-2.416	-0.054	-0.220
H8	-1.144	-1.181	-0.747
H9	-1.437	-0.935	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2152	1.3527	2.4456	1.1051	2.0354	3.3230	2.6828	2.8492
O2	1.2152		2.2712	2.8032	2.0382	3.1463	3.8447	2.6741	2.9878
N3	1.3527	2.2712		1.4513	2.0527	1.0065	2.0810	2.0877	2.1137
C4	2.4456	2.8032	1.4513		3.3964	2.1372	1.0904	1.0911	1.0942
H5	1.1051	2.0382	2.0527	3.3964		2.2684	4.1305	3.7184	3.8198
H6	2.0354	3.1463	1.0065	2.1372	2.2684		2.3321	2.9189	2.7769
H7	3.3230	3.8447	2.0810	1.0904	4.1305	2.3321		1.7790	1.7814
H8	2.6828	2.6741	2.0877	1.0911	3.7184	2.9189	1.7790		1.7689
H9	2.8492	2.9878	2.1137	1.0942	3.8198	2.7769	1.7814	1.7689

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	121.377	C1	N3	H6	118.514
O2	C1	N3	124.278	O2	C1	H5	122.839
N3	C1	H5	112.880	N3	C4	H7	109.094
N3	C4	H8	109.585	N3	C4	H9	111.501
C4	N3	H6	119.725	H7	C4	H8	109.278
H7	C4	H9	109.264	H8	C4	H9	108.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.268
2	O	-0.374
3	N	-0.406
4	C	-0.202
5	H	0.072
6	H	0.228
7	H	0.130
8	H	0.153
9	H	0.130

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

	x	y	z	Total
	-2.904	2.572	-0.000	3.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.374	2.583	0.000
y	2.583	-21.992	-0.000
z	0.000	-0.000	-24.614

Traceless
	x	y	z
x	-2.071	2.583	0.000
y	2.583	3.002	-0.000
z	0.000	-0.000	-0.931

Polar
3z²-r²	-1.863
x²-y²	-3.382
xy	2.583
xz	0.000
yz	-0.000

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

	x	y	z
x	6.137	-0.073	-0.000
y	-0.073	5.131	-0.000
z	-0.000	-0.000	3.307

<r²> (average value of r²) Å²

<r²>	78.187
(<r²>)^1/2	8.842

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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