CCCBDB calculation results Page

using model chemistry: B3PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.153134
Energy at 298.15K	-209.159191
HF Energy	-209.153134
Nuclear repulsion energy	119.111274

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3485	26.89
2	A'	3138	3027	13.35
3	A'	3034	2926	56.16
4	A'	2949	2844	79.95
5	A'	1790	1726	534.29
6	A'	1517	1463	22.12
7	A'	1470	1418	4.77
8	A'	1439	1388	4.21
9	A'	1372	1324	10.68
10	A'	1304	1258	104.01
11	A'	1168	1127	20.89
12	A'	1010	975	40.95
13	A'	611	590	13.97
14	A'	339	327	8.10
15	A"	3099	2989	24.03
16	A"	1454	1403	6.57
17	A"	1136	1096	0.31
18	A"	1028	992	2.58
19	A"	622	600	109.66
20	A"	207	200	0.25
21	A"	102	98	0.42

Unscaled Zero Point Vibrational Energy (zpe) 16200.4 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 15626.9 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/aug-cc-pVDZ

A	B	C
1.48676	0.14574	0.13619

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.757	0.000
O2	1.402	-1.234	0.000
N3	0.000	0.570	0.000
C4	-1.331	1.134	0.000
H5	-0.638	-1.386	0.000
H6	0.802	1.188	0.000
H7	-2.061	0.315	0.000
H8	-1.508	1.750	0.894
H9	-1.508	1.750	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2185	1.3572	2.4847	1.1132	2.0145	2.5750	3.2069	3.2069
O2	1.2185		2.2848	3.6157	2.0460	2.4953	3.7931	4.2625	4.2625
N3	1.3572	2.2848		1.4451	2.0581	1.0123	2.0764	2.1129	2.1129
C4	2.4847	3.6157	1.4451		2.6136	2.1331	1.0972	1.0997	1.0997
H5	1.1132	2.0460	2.0581	2.6136		2.9499	2.2174	3.3747	3.3747
H6	2.0145	2.4953	1.0123	2.1331	2.9499		2.9927	2.5398	2.5398
H7	2.5750	3.7931	2.0764	1.0972	2.2174	2.9927		1.7782	1.7782
H8	3.2069	4.2625	2.1129	1.0997	3.3747	2.5398	1.7782		1.7875
H9	3.2069	4.2625	2.1129	1.0997	3.3747	2.5398	1.7782	1.7875

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	124.881	C1	N3	H6	115.699
O2	C1	N3	124.925	O2	C1	H5	122.614
N3	C1	H5	112.461	N3	C4	H7	108.748
N3	C4	H8	111.538	N3	C4	H9	111.538
C4	N3	H6	119.420	H7	C4	H8	108.081
H7	C4	H9	108.081	H8	C4	H9	108.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.743
2	O	-0.511
3	N	-0.068
4	C	0.768
5	H	-0.260
6	H	-0.179
7	H	-0.197
8	H	-0.148
9	H	-0.148

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

	x	y	z	Total
	-3.195	2.887	0.000	4.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.013	4.274	0.000
y	4.274	-24.586	0.000
z	0.000	0.000	-24.913

Traceless
	x	y	z
x	-2.263	4.274	0.000
y	4.274	1.377	0.000
z	0.000	0.000	0.886

Polar
3z²-r²	1.772
x²-y²	-2.427
xy	4.274
xz	0.000
yz	0.000

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

	x	y	z
x	6.807	-1.224	0.000
y	-1.224	6.714	0.000
z	0.000	0.000	4.339

<r²> (average value of r²) Å²

<r²>	89.361
(<r²>)^1/2	9.453

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.153134
Energy at 298.15K	-209.159191
HF Energy	-209.153134
Nuclear repulsion energy	119.111274

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVDZ

A	B	C
1.48676	0.14574	0.13619

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.154827
Energy at 298.15K	-209.160876
HF Energy	-209.154827
Nuclear repulsion energy	121.246201

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3518	25.45
2	A	3168	3056	0.47
3	A	3109	2999	24.15
4	A	3042	2935	46.31
5	A	2967	2862	103.30
6	A	1780	1717	370.75
7	A	1558	1503	107.06
8	A	1470	1418	7.24
9	A	1468	1416	17.96
10	A	1415	1365	17.94
11	A	1404	1354	4.43
12	A	1231	1187	62.17
13	A	1150	1109	21.39
14	A	1139	1099	0.75
15	A	1014	979	0.20
16	A	972	938	22.65
17	A	763	736	0.80
18	A	552	532	43.98
19	A	292	282	14.11
20	A	282	272	62.68
21	A	64	62	0.08

Unscaled Zero Point Vibrational Energy (zpe) 16244.1 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 15669.1 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/aug-cc-pVDZ

A	B	C
0.66547	0.20354	0.16066

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.437	0.003
O2	1.378	-0.672	0.000
N3	-0.472	0.655	-0.019
C4	-1.426	-0.440	0.005
H5	1.460	1.373	0.017
H6	-0.799	1.607	0.056
H7	-2.425	-0.046	-0.213
H8	-1.153	-1.181	-0.756
H9	-1.437	-0.941	0.983

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2220	1.3546	2.4526	1.1096	2.0347	3.3320	2.6954	2.8555
O2	1.2220		2.2772	2.8138	2.0466	3.1523	3.8602	2.6905	2.9938
N3	1.3546	2.2772		1.4525	2.0616	1.0089	2.0842	2.0925	2.1172
C4	2.4526	2.8138	1.4525		3.4083	2.1409	1.0956	1.0966	1.0994
H5	1.1096	2.0466	2.0616	3.4083		2.2720	4.1428	3.7349	3.8313
H6	2.0347	3.1523	1.0089	2.1409	2.2720		2.3341	2.9250	2.7846
H7	3.3320	3.8602	2.0842	1.0956	4.1428	2.3341		1.7888	1.7909
H8	2.6954	2.6905	2.0925	1.0966	3.7349	2.9250	1.7888		1.7789
H9	2.8555	2.9938	2.1172	1.0994	3.8313	2.7846	1.7909	1.7789

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	121.746	C1	N3	H6	118.091
O2	C1	N3	124.125	O2	C1	H5	122.677
N3	C1	H5	113.196	N3	C4	H7	108.953
N3	C4	H8	109.556	N3	C4	H9	111.373
C4	N3	H6	119.787	H7	C4	H8	109.372
H7	C4	H9	109.358	H8	C4	H9	108.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.705
2	O	-0.495
3	N	-0.097
4	C	0.760
5	H	-0.239
6	H	-0.134
7	H	-0.148
8	H	-0.204
9	H	-0.148

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

	x	y	z	Total
	-3.020	2.615	0.000	3.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.926	2.783	-0.000
y	2.783	-22.542	0.000
z	-0.000	0.000	-24.982

Traceless
	x	y	z
x	-2.164	2.783	-0.000
y	2.783	2.912	0.000
z	-0.000	0.000	-0.748

Polar
3z²-r²	-1.497
x²-y²	-3.384
xy	2.783
xz	-0.000
yz	0.000

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

	x	y	z
x	7.244	-0.095	0.000
y	-0.095	6.079	0.000
z	0.000	0.000	4.385

<r²> (average value of r²) Å²

<r²>	78.894
(<r²>)^1/2	8.882

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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