CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31+G**

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 B2PLYP/6-31+G**

	hartrees
Energy at 0K	-209.008844
Energy at 298.15K	-209.014855
HF Energy	-208.797754
Nuclear repulsion energy	118.861988

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3473	33.69
2	A'	3175	3024	15.93
3	A'	3077	2931	56.33
4	A'	3017	2873	76.34
5	A'	1776	1692	530.26
6	A'	1557	1483	16.54
7	A'	1496	1425	7.96
8	A'	1492	1421	6.47
9	A'	1411	1344	14.25
10	A'	1318	1255	112.61
11	A'	1177	1121	34.93
12	A'	1022	973	40.48
13	A'	610	581	13.62
14	A'	345	328	7.88
15	A"	3144	2994	23.87
16	A"	1512	1440	6.66
17	A"	1165	1109	0.80
18	A"	1034	984	2.59
19	A"	606	577	131.66
20	A"	196	187	0.73
21	A"	88	84	1.10

Unscaled Zero Point Vibrational Energy (zpe) 16430.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15648.5 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 B2PLYP/6-31+G**

A	B	C
1.48930	0.14478	0.13533

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.759	0.000
O2	1.407	-1.239	0.000
N3	0.000	0.572	0.000
C4	-1.336	1.139	0.000
H5	-0.631	-1.384	0.000
H6	0.802	1.187	0.000
H7	-2.061	0.325	0.000
H8	-1.508	1.750	0.889
H9	-1.508	1.750	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2262	1.3599	2.4923	1.1032	2.0156	2.5787	3.2058	3.2058
O2	1.2262		2.2931	3.6306	2.0427	2.5003	3.8045	4.2685	4.2685
N3	1.3599	2.2931		1.4519	2.0552	1.0110	2.0762	2.1101	2.1101
C4	2.4923	3.6306	1.4519		2.6202	2.1392	1.0902	1.0921	1.0921
H5	1.1032	2.0427	2.0552	2.6202		2.9437	2.2288	3.3736	3.3736
H6	2.0156	2.5003	1.0110	2.1392	2.9437		2.9906	2.5388	2.5388
H7	2.5787	3.8045	2.0762	1.0902	2.2288	2.9906		1.7681	1.7681
H8	3.2058	4.2685	2.1101	1.0921	3.3736	2.5388	1.7681		1.7781
H9	3.2058	4.2685	2.1101	1.0921	3.3736	2.5388	1.7681	1.7781

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	124.811	C1	N3	H6	115.677
O2	C1	N3	124.844	O2	C1	H5	122.460
N3	C1	H5	112.696	N3	C4	H7	108.678
N3	C4	H8	111.304	N3	C4	H9	111.304
C4	N3	H6	119.513	H7	C4	H8	108.228
H7	C4	H9	108.228	H8	C4	H9	108.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.314
2	O	-0.506
3	N	-0.369
4	C	-0.311
5	H	0.103
6	H	0.317
7	H	0.147
8	H	0.153
9	H	0.153

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

	x	y	z	Total
	-3.371	2.941	0.000	4.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.363	4.397	0.000
y	4.397	-24.952	0.000
z	0.000	0.000	-25.384

Traceless
	x	y	z
x	-2.195	4.397	0.000
y	4.397	1.421	0.000
z	0.000	0.000	0.773

Polar
3z²-r²	1.547
x²-y²	-2.411
xy	4.397
xz	0.000
yz	0.000

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

	x	y	z
x	6.230	-1.291	0.000
y	-1.291	6.223	0.000
z	0.000	0.000	3.808

<r²> (average value of r²) Å²

<r²>	89.981
(<r²>)^1/2	9.486

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-209.008844
Energy at 298.15K	-209.014855
HF Energy	-208.797754
Nuclear repulsion energy	118.861988

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 B2PLYP/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31+G**

A	B	C
1.48930	0.14478	0.13533

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-209.010574
Energy at 298.15K	-209.016470
HF Energy	-208.799417
Nuclear repulsion energy	121.192354

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3506	33.88
2	A	3200	3047	8.46
3	A	3164	3013	19.54
4	A	3086	2939	36.39
5	A	3027	2882	105.08
6	A	1766	1682	360.90
7	A	1565	1491	105.96
8	A	1529	1456	24.93
9	A	1509	1437	23.07
10	A	1474	1404	15.99
11	A	1428	1360	7.48
12	A	1244	1185	57.44
13	A	1181	1125	0.78
14	A	1166	1110	6.37
15	A	1022	973	0.22
16	A	971	925	15.60
17	A	769	732	4.44
18	A	496	472	33.39
19	A	277	264	12.24
20	A	248	236	93.82
21	A	38	36	2.28

Unscaled Zero Point Vibrational Energy (zpe) 16419.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15638.0 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 B2PLYP/6-31+G**

A	B	C
0.64948	0.20690	0.16169

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.440	0.004
O2	1.384	-0.673	0.000
N3	-0.476	0.658	-0.020
C4	-1.428	-0.444	0.005
H5	1.454	1.370	0.017
H6	-0.806	1.607	0.058
H7	-2.423	-0.055	-0.206
H8	-1.158	-1.177	-0.755
H9	-1.432	-0.944	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2281	1.3582	2.4574	1.1014	2.0381	3.3309	2.6987	2.8528
O2	1.2281		2.2870	2.8216	2.0443	3.1615	3.8622	2.6999	2.9934
N3	1.3582	2.2870		1.4568	2.0577	1.0077	2.0815	2.0911	2.1151
C4	2.4574	2.8216	1.4568		3.4060	2.1442	1.0887	1.0894	1.0922
H5	1.1014	2.0443	2.0577	3.4060		2.2725	4.1365	3.7297	3.8222
H6	2.0381	3.1615	1.0077	2.1442	2.2725		2.3336	2.9216	2.7824
H7	3.3309	3.8622	2.0815	1.0887	4.1365	2.3336		1.7773	1.7800
H8	2.6987	2.6999	2.0911	1.0894	3.7297	2.9216	1.7773		1.7679
H9	2.8528	2.9934	2.1151	1.0922	3.8222	2.7824	1.7800	1.7679

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	121.570	C1	N3	H6	118.202
O2	C1	N3	124.246	O2	C1	H5	122.603
N3	C1	H5	113.148	N3	C4	H7	108.850
N3	C4	H8	109.573	N3	C4	H9	111.349
C4	N3	H6	119.816	H7	C4	H8	109.374
H7	C4	H9	109.404	H8	C4	H9	108.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.298
2	O	-0.517
3	N	-0.374
4	C	-0.296
5	H	0.105
6	H	0.307
7	H	0.139
8	H	0.180
9	H	0.158

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

	x	y	z	Total
	-3.104	2.783	0.108	4.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.985	2.936	-0.030
y	2.936	-22.906	0.327
z	-0.030	0.327	-25.471

Traceless
	x	y	z
x	-1.796	2.936	-0.030
y	2.936	2.821	0.327
z	-0.030	0.327	-1.025

Polar
3z²-r²	-2.050
x²-y²	-3.078
xy	2.936
xz	-0.030
yz	0.327

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

	x	y	z
x	6.500	-0.333	-0.033
y	-0.333	5.650	-0.053
z	-0.033	-0.053	3.881

<r²> (average value of r²) Å²

<r²>	78.675
(<r²>)^1/2	8.870

	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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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