CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/TZVP

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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-209.031010
Energy at 298.15K	-209.037034
HF Energy	-209.031010
Nuclear repulsion energy	118.599330

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3470	18.67
2	A'	3052	3017	13.39
3	A'	2959	2925	53.78
4	A'	2834	2802	101.23
5	A'	1739	1720	449.19
6	A'	1485	1468	16.73
7	A'	1432	1416	3.54
8	A'	1416	1400	5.19
9	A'	1347	1332	9.96
10	A'	1265	1251	87.67
11	A'	1126	1113	26.09
12	A'	982	971	44.68
13	A'	596	589	13.04
14	A'	332	329	7.65
15	A"	3013	2979	25.79
16	A"	1435	1419	6.60
17	A"	1109	1096	0.10
18	A"	988	976	2.89
19	A"	613	606	112.96
20	A"	207	205	0.74
21	A"	114	113	0.49

Unscaled Zero Point Vibrational Energy (zpe) 15777.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15597.3 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 PBEPBEultrafine/TZVP

A	B	C
1.47873	0.14431	0.13487

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.760	0.000
O2	1.408	-1.243	0.000
N3	0.000	0.575	0.000
C4	-1.337	1.139	0.000
H5	-0.646	-1.380	0.000
H6	0.804	1.199	0.000
H7	-2.064	0.316	0.000
H8	-1.519	1.754	0.895
H9	-1.519	1.754	-0.895

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2231	1.3645	2.4965	1.1176	2.0273	2.5827	3.2206	3.2206
O2	1.2231		2.2987	3.6337	2.0581	2.5155	3.8056	4.2834	4.2834
N3	1.3645	2.2987		1.4509	2.0590	1.0182	2.0805	2.1213	2.1213
C4	2.4965	3.6337	1.4509		2.6126	2.1416	1.0989	1.1012	1.1012
H5	1.1176	2.0581	2.0590	2.6126		2.9594	2.2110	3.3748	3.3748
H6	2.0273	2.5155	1.0182	2.1416	2.9594		3.0014	2.5508	2.5508
H7	2.5827	3.8056	2.0805	1.0989	2.2110	3.0014		1.7797	1.7797
H8	3.2206	4.2834	2.1213	1.1012	3.3748	2.5508	1.7797		1.7902
H9	3.2206	4.2834	2.1213	1.1012	3.3748	2.5508	1.7797	1.7902

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	124.895	C1	N3	H6	115.842
O2	C1	N3	125.241	O2	C1	H5	123.041
N3	C1	H5	111.719	N3	C4	H7	108.571
N3	C4	H8	111.712	N3	C4	H9	111.712
C4	N3	H6	119.263	H7	C4	H8	107.982
H7	C4	H9	107.982	H8	C4	H9	108.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.136
2	O	-0.312
3	N	-0.219
4	C	-0.284
5	H	0.027
6	H	0.238
7	H	0.127
8	H	0.144
9	H	0.144

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

	x	y	z	Total
	-3.036	2.915	0.000	4.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.892	4.035	0.000
y	4.035	-24.788	0.000
z	0.000	0.000	-25.140

Traceless
	x	y	z
x	-1.928	4.035	0.000
y	4.035	1.227	0.000
z	0.000	0.000	0.700

Polar
3z²-r²	1.400
x²-y²	-2.103
xy	4.035
xz	0.000
yz	0.000

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

	x	y	z
x	6.448	-1.244	0.000
y	-1.244	6.519	0.000
z	0.000	0.000	3.836

<r²> (average value of r²) Å²

<r²>	90.104
(<r²>)^1/2	9.492

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-209.031010
Energy at 298.15K	-209.037034
HF Energy	-209.031010
Nuclear repulsion energy	118.599330

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 PBEPBEultrafine/TZVP

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/TZVP

A	B	C
1.47873	0.14431	0.13487

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-209.032656
Energy at 298.15K	-209.038696
HF Energy	-209.032656
Nuclear repulsion energy	120.737462

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3497	16.98
2	A	3079	3044	0.69
3	A	3023	2989	25.44
4	A	2966	2933	42.38
5	A	2855	2823	123.78
6	A	1730	1710	308.79
7	A	1505	1488	79.28
8	A	1453	1437	8.69
9	A	1440	1423	30.17
10	A	1390	1374	21.24
11	A	1374	1358	3.57
12	A	1186	1172	58.75
13	A	1120	1108	25.39
14	A	1113	1100	0.53
15	A	965	954	0.27
16	A	939	928	18.89
17	A	747	739	0.14
18	A	542	536	47.59
19	A	286	282	13.38
20	A	280	276	62.70
21	A	93	92	0.01

Unscaled Zero Point Vibrational Energy (zpe) 15811.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15631.4 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 PBEPBEultrafine/TZVP

A	B	C
0.66031	0.20166	0.15921

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.438	0.004
O2	1.391	-0.672	-0.000
N3	-0.477	0.657	-0.019
C4	-1.433	-0.443	0.004
H5	1.455	1.383	0.014
H6	-0.810	1.613	0.055
H7	-2.434	-0.054	-0.216
H8	-1.159	-1.187	-0.755
H9	-1.445	-0.946	0.984

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2277	1.3613	2.4627	1.1132	2.0482	3.3441	2.7056	2.8671
O2	1.2277		2.2921	2.8326	2.0565	3.1730	3.8800	2.7081	3.0143
N3	1.3613	2.2921		1.4579	2.0638	1.0150	2.0914	2.0995	2.1241
C4	2.4627	2.8326	1.4579		3.4169	2.1487	1.0964	1.0977	1.1006
H5	1.1132	2.0565	2.0638	3.4169		2.2773	4.1520	3.7456	3.8439
H6	2.0482	3.1730	1.0150	2.1487	2.2773		2.3420	2.9353	2.7948
H7	3.3441	3.8800	2.0914	1.0964	4.1520	2.3420		1.7892	1.7917
H8	2.7056	2.7081	2.0995	1.0977	3.7456	2.9353	1.7892		1.7786
H9	2.8671	3.0143	2.1241	1.1006	3.8439	2.7948	1.7917	1.7786

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	121.711	C1	N3	H6	118.337
O2	C1	N3	124.497	O2	C1	H5	122.850
N3	C1	H5	112.648	N3	C4	H7	109.103
N3	C4	H8	109.674	N3	C4	H9	111.476
C4	N3	H6	119.592	H7	C4	H8	109.264
H7	C4	H9	109.280	H8	C4	H9	108.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.156
2	O	-0.327
3	N	-0.244
4	C	-0.302
5	H	0.041
6	H	0.234
7	H	0.138
8	H	0.166
9	H	0.138

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

	x	y	z	Total
	-3.051	2.530	-0.003	3.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.028	2.563	0.002
y	2.563	-22.661	-0.004
z	0.002	-0.004	-25.179

Traceless
	x	y	z
x	-2.107	2.563	0.002
y	2.563	2.942	-0.004
z	0.002	-0.004	-0.835

Polar
3z²-r²	-1.670
x²-y²	-3.366
xy	2.563
xz	0.002
yz	-0.004

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

	x	y	z
x	6.989	-0.159	-0.000
y	-0.159	5.770	-0.001
z	-0.000	-0.001	3.859

<r²> (average value of r²) Å²

<r²>	79.531
(<r²>)^1/2	8.918

	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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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