CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G(2df,p)

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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-209.138295
Energy at 298.15K	-209.144370
HF Energy	-209.138295
Nuclear repulsion energy	119.504180

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3497	26.04
2	A'	3131	3011	13.32
3	A'	3029	2912	52.75
4	A'	2923	2810	88.95
5	A'	1839	1768	434.32
6	A'	1530	1471	18.91
7	A'	1484	1427	9.74
8	A'	1461	1405	8.60
9	A'	1398	1344	11.44
10	A'	1308	1258	93.73
11	A'	1175	1129	23.52
12	A'	1016	977	43.30
13	A'	615	592	14.43
14	A'	341	328	8.10
15	A"	3089	2970	27.56
16	A"	1476	1419	5.33
17	A"	1151	1106	0.21
18	A"	1048	1008	0.23
19	A"	621	597	107.18
20	A"	208	200	0.80
21	A"	111	106	0.43

Unscaled Zero Point Vibrational Energy (zpe) 16295.4 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 15666.4 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 B3PW91/6-31G(2df,p)

A	B	C
1.49839	0.14656	0.13696

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.757	0.000
O2	1.397	-1.230	0.000
N3	0.000	0.570	0.000
C4	-1.327	1.129	0.000
H5	-0.641	-1.372	0.000
H6	0.798	1.188	0.000
H7	-2.053	0.312	0.000
H8	-1.511	1.743	0.889
H9	-1.511	1.743	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2095	1.3569	2.4806	1.1114	2.0116	2.5700	3.2039	3.2039
O2	1.2095		2.2786	3.6039	2.0433	2.4915	3.7792	4.2533	4.2533
N3	1.3569	2.2786		1.4401	2.0455	1.0091	2.0695	2.1098	2.1098
C4	2.4806	3.6039	1.4401		2.5942	2.1253	1.0937	1.0963	1.0963
H5	1.1114	2.0433	2.0455	2.5942		2.9372	2.1978	3.3551	3.3551
H6	2.0116	2.4915	1.0091	2.1253	2.9372		2.9825	2.5355	2.5355
H7	2.5700	3.7792	2.0695	1.0937	2.1978	2.9825		1.7705	1.7705
H8	3.2039	4.2533	2.1098	1.0963	3.3551	2.5355	1.7705		1.7788
H9	3.2039	4.2533	2.1098	1.0963	3.3551	2.5355	1.7705	1.7788

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	124.945	C1	N3	H6	115.698
O2	C1	N3	125.117	O2	C1	H5	123.328
N3	C1	H5	111.554	N3	C4	H7	108.750
N3	C4	H8	111.856	N3	C4	H9	111.856
C4	N3	H6	119.357	H7	C4	H8	107.893
H7	C4	H9	107.893	H8	C4	H9	108.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.175
2	O	-0.348
3	N	-0.291
4	C	-0.372
5	H	0.085
6	H	0.275
7	H	0.164
8	H	0.155
9	H	0.155

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

	x	y	z	Total
	-2.811	2.718	0.000	3.910
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.809	3.852	0.000
y	3.852	-23.874	0.000
z	0.000	0.000	-24.234

Traceless
	x	y	z
x	-1.755	3.852	0.000
y	3.852	1.148	0.000
z	0.000	0.000	0.607

Polar
3z²-r²	1.214
x²-y²	-1.936
xy	3.852
xz	0.000
yz	0.000

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

	x	y	z
x	5.662	-1.044	0.000
y	-1.044	5.777	0.000
z	0.000	0.000	3.354

<r²> (average value of r²) Å²

<r²>	88.407
(<r²>)^1/2	9.403

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-209.138295
Energy at 298.15K	-209.144370
HF Energy	-209.138295
Nuclear repulsion energy	119.504180

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 B3PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G(2df,p)

A	B	C
1.49839	0.14656	0.13696

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-209.139806
Energy at 298.15K	-209.145895
HF Energy	-209.139806
Nuclear repulsion energy	121.702322

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3529	25.57
2	A	3167	3044	0.57
3	A	3100	2981	27.04
4	A	3038	2921	44.20
5	A	2944	2831	113.15
6	A	1826	1755	300.74
7	A	1557	1497	87.63
8	A	1493	1436	6.26
9	A	1488	1430	34.64
10	A	1432	1377	19.84
11	A	1424	1369	0.37
12	A	1232	1185	69.77
13	A	1157	1112	21.51
14	A	1153	1109	0.51
15	A	1029	989	0.28
16	A	977	940	18.77
17	A	771	741	0.43
18	A	544	523	41.15
19	A	297	286	13.67
20	A	271	261	63.82
21	A	94	90	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16332.5 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 15702.1 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 B3PW91/6-31G(2df,p)

A	B	C
0.66781	0.20558	0.16202

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.434	0.004
O2	1.369	-0.671	-0.000
N3	-0.470	0.657	-0.020
C4	-1.418	-0.439	0.005
H5	1.452	1.370	0.017
H6	-0.802	1.603	0.056
H7	-2.415	-0.055	-0.217
H8	-1.139	-1.179	-0.749
H9	-1.432	-0.937	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2150	1.3516	2.4419	1.1063	2.0347	3.3212	2.6790	2.8458
O2	1.2150		2.2682	2.7964	2.0423	3.1440	3.8399	2.6666	2.9797
N3	1.3516	2.2682		1.4490	2.0507	1.0054	2.0801	2.0856	2.1133
C4	2.4419	2.7964	1.4490		3.3926	2.1334	1.0915	1.0925	1.0954
H5	1.1063	2.0423	2.0507	3.3926		2.2665	4.1277	3.7149	3.8169
H6	2.0347	3.1440	1.0054	2.1334	2.2665		2.3287	2.9155	2.7755
H7	3.3212	3.8399	2.0801	1.0915	4.1277	2.3287		1.7818	1.7830
H8	2.6790	2.6666	2.0856	1.0925	3.7149	2.9155	1.7818		1.7708
H9	2.8458	2.9797	2.1133	1.0954	3.8169	2.7755	1.7830	1.7708

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	121.328	C1	N3	H6	118.636
O2	C1	N3	124.108	O2	C1	H5	123.170
N3	C1	H5	112.719	N3	C4	H7	109.113
N3	C4	H8	109.496	N3	C4	H9	111.562
C4	N3	H6	119.642	H7	C4	H8	109.337
H7	C4	H9	109.233	H8	C4	H9	108.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.170
2	O	-0.339
3	N	-0.314
4	C	-0.377
5	H	0.093
6	H	0.272
7	H	0.150
8	H	0.195
9	H	0.150

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

	x	y	z	Total
	-2.794	2.475	-0.000	3.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.048	2.304	0.000
y	2.304	-21.692	0.000
z	0.000	0.000	-24.254

Traceless
	x	y	z
x	-2.075	2.304	0.000
y	2.304	2.959	0.000
z	0.000	0.000	-0.884

Polar
3z²-r²	-1.767
x²-y²	-3.356
xy	2.304
xz	0.000
yz	0.000

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

	x	y	z
x	6.200	-0.000	-0.000
y	-0.000	5.032	-0.000
z	-0.000	-0.000	3.339

<r²> (average value of r²) Å²

<r²>	77.851
(<r²>)^1/2	8.823

	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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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