CCCBDB calculation results Page

using model chemistry: HSEh1PBE/3-21G

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 HSEh1PBE/3-21G

	hartrees
Energy at 0K	-207.823393
Energy at 298.15K	-207.829609
HF Energy	-207.823393
Nuclear repulsion energy	118.538430

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3452	23.49
2	A'	3143	3028	14.22
3	A'	3053	2941	42.46
4	A'	2956	2848	94.51
5	A'	1791	1725	331.33
6	A'	1589	1530	17.02
7	A'	1505	1450	3.13
8	A'	1493	1438	4.36
9	A'	1447	1394	16.78
10	A'	1323	1275	81.69
11	A'	1168	1125	41.70
12	A'	1024	986	50.88
13	A'	618	596	16.68
14	A'	353	340	7.09
15	A"	3111	2997	31.60
16	A"	1551	1494	9.94
17	A"	1165	1123	0.50
18	A"	1091	1051	0.12
19	A"	709	683	184.85
20	A"	224	216	1.37
21	A"	135	130	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16517.1 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 15910.9 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 HSEh1PBE/3-21G

A	B	C
1.47289	0.14429	0.13477

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	-0.746	0.000
O2	1.425	-1.233	0.000
N3	0.000	0.584	0.000
C4	-1.357	1.111	0.000
H5	-0.633	-1.349	0.000
H6	0.783	1.230	0.000
H7	-2.053	0.266	0.000
H8	-1.557	1.718	0.891
H9	-1.557	1.718	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2317	1.3623	2.4844	1.1057	2.0360	2.5553	3.2074	3.2074
O2	1.2317		2.3090	3.6375	2.0615	2.5450	3.7870	4.2882	4.2882
N3	1.3623	2.3090		1.4556	2.0344	1.0152	2.0776	2.1218	2.1218
C4	2.4844	3.6375	1.4556		2.5642	2.1435	1.0950	1.0963	1.0963
H5	1.1057	2.0615	2.0344	2.5642		2.9426	2.1502	3.3244	3.3244
H6	2.0360	2.5450	1.0152	2.1435	2.9426		2.9958	2.5509	2.5509
H7	2.5553	3.7870	2.0776	1.0950	2.1502	2.9958		1.7744	1.7744
H8	3.2074	4.2882	2.1218	1.0963	3.3244	2.5509	1.7744		1.7820
H9	3.2074	4.2882	2.1218	1.0963	3.3244	2.5509	1.7744	1.7820

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	123.651	C1	N3	H6	117.070
O2	C1	N3	125.710	O2	C1	H5	123.678
N3	C1	H5	110.612	N3	C4	H7	108.262
N3	C4	H8	111.723	N3	C4	H9	111.723
C4	N3	H6	119.279	H7	C4	H8	108.143
H7	C4	H9	108.143	H8	C4	H9	108.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.440
2	O	-0.495
3	N	-0.708
4	C	-0.442
5	H	0.166
6	H	0.339
7	H	0.235
8	H	0.232
9	H	0.232

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

	x	y	z	Total
	-2.939	2.779	0.000	4.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.783	3.834	0.000
y	3.834	-24.018	0.000
z	0.000	0.000	-24.588

Traceless
	x	y	z
x	-1.480	3.834	0.000
y	3.834	1.168	0.000
z	0.000	0.000	0.312

Polar
3z²-r²	0.624
x²-y²	-1.765
xy	3.834
xz	0.000
yz	0.000

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

	x	y	z
x	4.976	-1.032	0.000
y	-1.032	5.033	0.000
z	0.000	0.000	2.450

<r²> (average value of r²) Å²

<r²>	89.555
(<r²>)^1/2	9.463

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-207.823393
Energy at 298.15K	-207.829609
HF Energy	-207.823393
Nuclear repulsion energy	118.538430

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 HSEh1PBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G

A	B	C
1.47289	0.14429	0.13477

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-207.826138
Energy at 298.15K	-207.832506
HF Energy	-207.826138
Nuclear repulsion energy	121.114072

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3481	28.17
2	A	3170	3053	0.28
3	A	3124	3010	31.68
4	A	3061	2949	35.48
5	A	2993	2883	115.26
6	A	1763	1698	193.27
7	A	1588	1530	47.45
8	A	1573	1515	12.70
9	A	1528	1472	79.98
10	A	1465	1412	33.33
11	A	1436	1383	5.40
12	A	1229	1184	65.77
13	A	1182	1138	51.68
14	A	1169	1126	0.85
15	A	1072	1032	1.48
16	A	974	938	14.94
17	A	795	766	0.00
18	A	590	568	115.53
19	A	357	344	62.65
20	A	314	303	16.96
21	A	155	150	0.43

Unscaled Zero Point Vibrational Energy (zpe) 16575.5 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 15967.2 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 HSEh1PBE/3-21G

A	B	C
0.63588	0.20932	0.16236

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.447	0.001
O2	1.371	-0.677	0.001
N3	-0.480	0.673	-0.012
C4	-1.406	-0.456	0.003
H5	1.436	1.387	0.010
H6	-0.835	1.620	0.047
H7	-2.411	-0.101	-0.236
H8	-1.094	-1.192	-0.744
H9	-1.421	-0.954	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2353	1.3583	2.4386	1.1028	2.0609	3.3240	2.6558	2.8492
O2	1.2353		2.2918	2.7865	2.0649	3.1854	3.8334	2.6263	2.9718
N3	1.3583	2.2918		1.4605	2.0447	1.0127	2.0923	2.0953	2.1250
C4	2.4386	2.7865	1.4605		3.3872	2.1538	1.0920	1.0938	1.0965
H5	1.1028	2.0649	2.0447	3.3872		2.2828	4.1319	3.6901	3.8182
H6	2.0609	3.1854	1.0127	2.1538	2.2828		2.3509	2.9322	2.7999
H7	3.3240	3.8334	2.0923	1.0920	4.1319	2.3509		1.7839	1.7846
H8	2.6558	2.6263	2.0953	1.0938	3.6901	2.9322	1.7839		1.7705
H9	2.8492	2.9718	2.1250	1.0965	3.8182	2.7999	1.7846	1.7705

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	119.746	C1	N3	H6	120.032
O2	C1	N3	124.102	O2	C1	H5	123.952
N3	C1	H5	111.946	N3	C4	H7	109.258
N3	C4	H8	109.392	N3	C4	H9	111.624
C4	N3	H6	120.023	H7	C4	H8	109.400
H7	C4	H9	109.265	H8	C4	H9	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.428
2	O	-0.495
3	N	-0.706
4	C	-0.457
5	H	0.184
6	H	0.333
7	H	0.225
8	H	0.265
9	H	0.225

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

	x	y	z	Total
	-2.763	2.540	-0.000	3.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.042	2.538	0.000
y	2.538	-21.716	-0.000
z	0.000	-0.000	-24.595

Traceless
	x	y	z
x	-1.887	2.538	0.000
y	2.538	3.103	-0.000
z	0.000	-0.000	-1.216

Polar
3z²-r²	-2.433
x²-y²	-3.326
xy	2.538
xz	0.000
yz	-0.000

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

	x	y	z
x	5.382	-0.096	0.000
y	-0.096	4.401	0.000
z	0.000	0.000	2.445

<r²> (average value of r²) Å²

<r²>	77.755
(<r²>)^1/2	8.818

	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: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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