CCCBDB calculation results Page

using model chemistry: B3PW91/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/cc-pVDZ

	hartrees
Energy at 0K	-209.134690
Energy at 298.15K	-209.140745
HF Energy	-209.134690
Nuclear repulsion energy	119.144222

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3480	24.49
2	A'	3139	3029	12.53
3	A'	3028	2922	57.27
4	A'	2919	2817	99.57
5	A'	1838	1773	462.30
6	A'	1519	1466	24.68
7	A'	1473	1421	9.11
8	A'	1441	1391	4.01
9	A'	1375	1327	9.36
10	A'	1305	1259	98.64
11	A'	1173	1132	20.58
12	A'	1011	976	44.52
13	A'	615	593	14.59
14	A'	336	325	8.00
15	A"	3093	2985	28.47
16	A"	1453	1402	6.38
17	A"	1135	1095	0.10
18	A"	1037	1000	0.56
19	A"	623	601	108.16
20	A"	210	203	0.79
21	A"	100	97	0.68

Unscaled Zero Point Vibrational Energy (zpe) 16214.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15647.1 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/cc-pVDZ

A	B	C
1.48657	0.14588	0.13631

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.760	0.000
O2	1.399	-1.235	0.000
N3	0.000	0.571	0.000
C4	-1.326	1.135	0.000
H5	-0.651	-1.378	0.000
H6	0.805	1.189	0.000
H7	-2.060	0.315	0.000
H8	-1.511	1.754	0.894
H9	-1.511	1.754	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2139	1.3599	2.4850	1.1193	2.0177	2.5765	3.2141	3.2141
O2	1.2139		2.2844	3.6115	2.0549	2.4959	3.7902	4.2662	4.2662
N3	1.3599	2.2844		1.4410	2.0544	1.0153	2.0753	2.1170	2.1170
C4	2.4850	3.6115	1.4410		2.6018	2.1320	1.1000	1.1030	1.1030
H5	1.1193	2.0549	2.0544	2.6018		2.9512	2.2024	3.3681	3.3681
H6	2.0177	2.4959	1.0153	2.1320	2.9512		2.9952	2.5465	2.5465
H7	2.5765	3.7902	2.0753	1.1000	2.2024	2.9952		1.7801	1.7801
H8	3.2141	4.2662	2.1170	1.1030	3.3681	2.5465	1.7801		1.7886
H9	3.2141	4.2662	2.1170	1.1030	3.3681	2.5465	1.7801	1.7886

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	125.022	C1	N3	H6	115.540
O2	C1	N3	125.039	O2	C1	H5	123.405
N3	C1	H5	111.556	N3	C4	H7	108.778
N3	C4	H8	111.964	N3	C4	H9	111.964
C4	N3	H6	119.438	H7	C4	H8	107.809
H7	C4	H9	107.809	H8	C4	H9	108.351

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.182
2	O	-0.279
3	N	-0.188
4	C	0.007
5	H	0.000
6	H	0.105
7	H	0.058
8	H	0.057
9	H	0.057

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

	x	y	z	Total
	-2.822	2.732	0.000	3.928
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.876	3.786	0.000
y	3.786	-24.049	0.000
z	0.000	0.000	-24.353

Traceless
	x	y	z
x	-1.675	3.786	0.000
y	3.786	1.066	0.000
z	0.000	0.000	0.609

Polar
3z²-r²	1.219
x²-y²	-1.828
xy	3.786
xz	0.000
yz	0.000

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

	x	y	z
x	5.647	-1.023	0.000
y	-1.023	5.693	0.000
z	0.000	0.000	3.125

<r²> (average value of r²) Å²

<r²>	88.865
(<r²>)^1/2	9.427

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-209.134690
Energy at 298.15K	-209.140745
HF Energy	-209.134690
Nuclear repulsion energy	119.144222

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/cc-pVDZ

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

A	B	C
1.48657	0.14588	0.13631

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

Geometric Data calculated at B3PW91/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/cc-pVDZ

	hartrees
Energy at 0K	-209.136286
Energy at 298.15K	-209.142388
HF Energy	-209.136286
Nuclear repulsion energy	121.338047

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3513	24.93
2	A	3172	3061	0.29
3	A	3106	2997	28.32
4	A	3037	2931	46.78
5	A	2942	2839	127.84
6	A	1822	1758	329.45
7	A	1555	1500	98.28
8	A	1471	1419	7.66
9	A	1467	1416	24.77
10	A	1413	1364	19.84
11	A	1404	1355	0.74
12	A	1228	1185	69.38
13	A	1147	1107	20.41
14	A	1139	1099	0.34
15	A	1017	981	0.11
16	A	981	947	21.28
17	A	767	740	0.50
18	A	538	519	38.80
19	A	298	288	13.67
20	A	263	254	66.13
21	A	110	106	0.20

Unscaled Zero Point Vibrational Energy (zpe) 16258.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15689.5 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/cc-pVDZ

A	B	C
0.66312	0.20474	0.16128

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.435	0.005
O2	1.374	-0.672	-0.000
N3	-0.472	0.658	-0.021
C4	-1.420	-0.440	0.005
H5	1.457	1.379	0.019
H6	-0.805	1.610	0.057
H7	-2.423	-0.055	-0.221
H8	-1.139	-1.188	-0.751
H9	-1.437	-0.940	0.988

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2193	1.3553	2.4469	1.1145	2.0419	3.3321	2.6874	2.8559
O2	1.2193		2.2751	2.8035	2.0536	3.1557	3.8532	2.6728	2.9915
N3	1.3553	2.2751		1.4508	2.0602	1.0118	2.0871	2.0940	2.1213
C4	2.4469	2.8035	1.4508		3.4044	2.1411	1.0981	1.0995	1.1025
H5	1.1145	2.0536	2.0602	3.4044		2.2740	4.1442	3.7318	3.8333
H6	2.0419	3.1557	1.0118	2.1411	2.2740		2.3388	2.9314	2.7869
H7	3.3321	3.8532	2.0871	1.0981	4.1442	2.3388		1.7922	1.7935
H8	2.6874	2.6728	2.0940	1.0995	3.7318	2.9314	1.7922		1.7809
H9	2.8559	2.9915	2.1213	1.1025	3.8333	2.7869	1.7935	1.7809

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	121.344	C1	N3	H6	118.504
O2	C1	N3	124.099	O2	C1	H5	123.206
N3	C1	H5	112.692	N3	C4	H7	109.151
N3	C4	H8	109.616	N3	C4	H9	111.635
C4	N3	H6	119.734	H7	C4	H8	109.280
H7	C4	H9	109.174	H8	C4	H9	107.949

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.193
2	O	-0.284
3	N	-0.199
4	C	-0.000
5	H	0.006
6	H	0.100
7	H	0.054
8	H	0.077
9	H	0.054

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

	x	y	z	Total
	-2.818	2.486	-0.000	3.758
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.190	2.294	0.000
y	2.294	-21.841	-0.000
z	0.000	-0.000	-24.354

Traceless
	x	y	z
x	-2.092	2.294	0.000
y	2.294	2.931	-0.000
z	0.000	-0.000	-0.839

Polar
3z²-r²	-1.677
x²-y²	-3.348
xy	2.294
xz	0.000
yz	-0.000

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

	x	y	z
x	6.067	0.019	0.000
y	0.019	5.050	0.000
z	0.000	0.000	3.115

<r²> (average value of r²) Å²

<r²>	78.253
(<r²>)^1/2	8.846

	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/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)