CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-208.995599
Energy at 298.15K	-209.001695
HF Energy	-208.995599
Nuclear repulsion energy	119.724752

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3500	28.03
2	A'	3144	3011	12.85
3	A'	3041	2912	51.15
4	A'	2936	2812	86.56
5	A'	1856	1777	446.95
6	A'	1536	1471	21.85
7	A'	1491	1428	11.25
8	A'	1465	1403	7.86
9	A'	1402	1343	11.93
10	A'	1316	1260	92.09
11	A'	1184	1134	21.90
12	A'	1022	978	43.40
13	A'	621	594	14.89
14	A'	345	330	8.25
15	A"	3104	2972	26.34
16	A"	1478	1416	5.48
17	A"	1154	1105	0.22
18	A"	1056	1012	0.15
19	A"	625	598	108.19
20	A"	211	202	0.80
21	A"	112	107	0.44

Unscaled Zero Point Vibrational Energy (zpe) 16376.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15683.4 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 HSEh1PBE/6-31G(2df,p)

A	B	C
1.50077	0.14723	0.13756

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.754	0.000
O2	1.395	-1.226	0.000
N3	0.000	0.570	0.000
C4	-1.325	1.125	0.000
H5	-0.641	-1.370	0.000
H6	0.797	1.187	0.000
H7	-2.049	0.304	0.000
H8	-1.512	1.738	0.889
H9	-1.512	1.738	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2072	1.3540	2.4738	1.1113	2.0080	2.5617	3.1977	3.1977
O2	1.2072		2.2743	3.5955	2.0413	2.4866	3.7687	4.2458	4.2458
N3	1.3540	2.2743		1.4367	2.0426	1.0082	2.0657	2.1072	2.1072
C4	2.4738	3.5955	1.4367		2.5865	2.1231	1.0935	1.0959	1.0959
H5	1.1113	2.0413	2.0426	2.5865		2.9336	2.1873	3.3473	3.3473
H6	2.0080	2.4866	1.0082	2.1231	2.9336		2.9793	2.5346	2.5346
H7	2.5617	3.7687	2.0657	1.0935	2.1873	2.9793		1.7698	1.7698
H8	3.1977	4.2458	2.1072	1.0959	3.3473	2.5346	1.7698		1.7780
H9	3.1977	4.2458	2.1072	1.0959	3.3473	2.5346	1.7698	1.7780

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	124.834	C1	N3	H6	115.660
O2	C1	N3	125.140	O2	C1	H5	123.338
N3	C1	H5	111.522	N3	C4	H7	108.692
N3	C4	H8	111.914	N3	C4	H9	111.914
C4	N3	H6	119.506	H7	C4	H8	107.866
H7	C4	H9	107.866	H8	C4	H9	108.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.173
2	O	-0.345
3	N	-0.292
4	C	-0.371
5	H	0.085
6	H	0.275
7	H	0.164
8	H	0.156
9	H	0.156

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

	x	y	z	Total
	-2.807	2.705	0.000	3.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.860	3.853	0.000
y	3.853	-23.915	0.000
z	0.000	0.000	-24.279

Traceless
	x	y	z
x	-1.762	3.853	0.000
y	3.853	1.155	0.000
z	0.000	0.000	0.608

Polar
3z²-r²	1.216
x²-y²	-1.945
xy	3.853
xz	0.000
yz	0.000

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

	x	y	z
x	5.635	-1.030	0.000
y	-1.030	5.739	0.000
z	0.000	0.000	3.346

<r²> (average value of r²) Å²

<r²>	88.128
(<r²>)^1/2	9.388

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-208.995599
Energy at 298.15K	-209.001695
HF Energy	-208.995599
Nuclear repulsion energy	119.724752

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G(2df,p)

A	B	C
1.50077	0.14723	0.13756

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

Geometric Data calculated at HSEh1PBE/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 HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-208.997260
Energy at 298.15K	-209.003371
HF Energy	-208.997260
Nuclear repulsion energy	121.958274

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3534	28.00
2	A	3177	3043	0.41
3	A	3114	2983	25.82
4	A	3050	2921	42.91
5	A	2960	2835	109.46
6	A	1841	1763	307.96
7	A	1566	1500	95.00
8	A	1496	1433	6.38
9	A	1492	1429	32.52
10	A	1436	1375	19.02
11	A	1427	1366	0.83
12	A	1241	1188	67.49
13	A	1162	1112	21.16
14	A	1157	1108	0.51
15	A	1036	993	0.37
16	A	988	946	19.99
17	A	776	743	0.48
18	A	545	522	40.82
19	A	303	290	13.97
20	A	273	261	65.20
21	A	97	93	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16412.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15718.5 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 HSEh1PBE/6-31G(2df,p)

A	B	C
0.66815	0.20709	0.16297

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.434	0.004
O2	1.361	-0.671	-0.000
N3	-0.469	0.657	-0.020
C4	-1.411	-0.439	0.005
H5	1.452	1.368	0.018
H6	-0.801	1.602	0.056
H7	-2.409	-0.058	-0.217
H8	-1.128	-1.177	-0.749
H9	-1.422	-0.937	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2126	1.3484	2.4331	1.1057	2.0321	3.3134	2.6679	2.8356
O2	1.2126		2.2614	2.7815	2.0403	3.1377	3.8254	2.6484	2.9629
N3	1.3484	2.2614		1.4456	2.0486	1.0044	2.0768	2.0814	2.1095
C4	2.4331	2.7815	1.4456		3.3853	2.1310	1.0911	1.0922	1.0950
H5	1.1057	2.0403	2.0486	3.3853		2.2659	4.1224	3.7044	3.8076
H6	2.0321	3.1377	1.0044	2.1310	2.2659		2.3271	2.9122	2.7723
H7	3.3134	3.8254	2.0768	1.0911	4.1224	2.3271		1.7819	1.7830
H8	2.6679	2.6484	2.0814	1.0922	3.7044	2.9122	1.7819		1.7704
H9	2.8356	2.9629	2.1095	1.0950	3.8076	2.7723	1.7830	1.7704

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	121.069	C1	N3	H6	118.739
O2	C1	N3	123.930	O2	C1	H5	123.250
N3	C1	H5	112.816	N3	C4	H7	109.111
N3	C4	H8	109.410	N3	C4	H9	111.525
C4	N3	H6	119.789	H7	C4	H8	109.395
H7	C4	H9	109.293	H8	C4	H9	108.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.169
2	O	-0.338
3	N	-0.316
4	C	-0.376
5	H	0.094
6	H	0.272
7	H	0.151
8	H	0.194
9	H	0.151

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

	x	y	z	Total
	-2.769	2.490	-0.001	3.724
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.081	2.297	0.001
y	2.297	-21.727	-0.002
z	0.001	-0.002	-24.299

Traceless
	x	y	z
x	-2.068	2.297	0.001
y	2.297	2.963	-0.002
z	0.001	-0.002	-0.894

Polar
3z²-r²	-1.789
x²-y²	-3.354
xy	2.297
xz	0.001
yz	-0.002

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

	x	y	z
x	6.154	-0.002	-0.000
y	-0.002	5.008	-0.000
z	-0.000	-0.000	3.332

<r²> (average value of r²) Å²

<r²>	77.529
(<r²>)^1/2	8.805

	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/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)