CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-209.138259
Energy at 298.15K	-209.144317
HF Energy	-209.138259
Nuclear repulsion energy	119.116197

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3491	30.37
2	A'	3145	3020	14.28
3	A'	3044	2923	56.64
4	A'	2971	2852	83.67
5	A'	1806	1734	554.22
6	A'	1535	1473	22.63
7	A'	1488	1429	7.77
8	A'	1467	1409	5.87
9	A'	1393	1337	12.04
10	A'	1313	1261	104.90
11	A'	1171	1124	26.78
12	A'	1017	976	43.27
13	A'	612	588	14.60
14	A'	342	328	8.13
15	A"	3110	2985	23.48
16	A"	1485	1426	7.88
17	A"	1147	1101	0.34
18	A"	1031	990	2.10
19	A"	621	596	130.12
20	A"	204	196	0.60
21	A"	108	104	0.59

Unscaled Zero Point Vibrational Energy (zpe) 16321.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15670.7 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 B3PW91/6-31+G**

A	B	C
1.49307	0.14553	0.13603

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.758	0.000
O2	1.402	-1.236	0.000
N3	0.000	0.570	0.000
C4	-1.330	1.138	0.000
H5	-0.635	-1.385	0.000
H6	0.802	1.186	0.000
H7	-2.061	0.324	0.000
H8	-1.506	1.751	0.891
H9	-1.506	1.751	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2200	1.3567	2.4868	1.1082	2.0130	2.5786	3.2050	3.2050
O2	1.2200		2.2859	3.6192	2.0419	2.4951	3.7982	4.2622	4.2622
N3	1.3567	2.2859		1.4466	2.0547	1.0116	2.0758	2.1107	2.1107
C4	2.4868	3.6192	1.4466		2.6162	2.1332	1.0933	1.0956	1.0956
H5	1.1082	2.0419	2.0547	2.6162		2.9448	2.2259	3.3735	3.3735
H6	2.0130	2.4951	1.0116	2.1332	2.9448		2.9903	2.5374	2.5374
H7	2.5786	3.7982	2.0758	1.0933	2.2259	2.9903		1.7711	1.7711
H8	3.2050	4.2622	2.1107	1.0956	3.3735	2.5374	1.7711		1.7818
H9	3.2050	4.2622	2.1107	1.0956	3.3735	2.5374	1.7711	1.7818

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	124.992	C1	N3	H6	115.655
O2	C1	N3	124.949	O2	C1	H5	122.501
N3	C1	H5	112.550	N3	C4	H7	108.830
N3	C4	H8	111.514	N3	C4	H9	111.514
C4	N3	H6	119.354	H7	C4	H8	108.020
H7	C4	H9	108.020	H8	C4	H9	108.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.271
2	O	-0.494
3	N	-0.318
4	C	-0.402
5	H	0.113
6	H	0.325
7	H	0.165
8	H	0.170
9	H	0.170

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

	x	y	z	Total
	-3.311	2.959	0.000	4.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.924	4.357	0.000
y	4.357	-24.572	0.000
z	0.000	0.000	-25.041

Traceless
	x	y	z
x	-2.118	4.357	0.000
y	4.357	1.410	0.000
z	0.000	0.000	0.707

Polar
3z²-r²	1.414
x²-y²	-2.352
xy	4.357
xz	0.000
yz	0.000

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

	x	y	z
x	6.215	-1.259	0.000
y	-1.259	6.200	0.000
z	0.000	0.000	3.785

<r²> (average value of r²) Å²

<r²>	89.420
(<r²>)^1/2	9.456

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-209.138259
Energy at 298.15K	-209.144317
HF Energy	-209.138259
Nuclear repulsion energy	119.116197

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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**

A	B	C
1.49307	0.14553	0.13603

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

Geometric Data calculated at B3PW91/6-31+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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-209.139728
Energy at 298.15K	-209.145763
HF Energy	-209.139728
Nuclear repulsion energy	121.281445

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3519	29.22
2	A	3177	3050	0.47
3	A	3117	2993	24.94
4	A	3052	2930	45.80
5	A	2985	2865	110.59
6	A	1799	1727	391.23
7	A	1566	1503	112.00
8	A	1501	1441	10.06
9	A	1493	1433	28.46
10	A	1440	1383	19.86
11	A	1421	1364	5.39
12	A	1235	1186	64.94
13	A	1158	1112	23.23
14	A	1150	1104	0.86
15	A	1017	977	0.05
16	A	973	935	21.59
17	A	768	737	0.76
18	A	552	530	55.95
19	A	294	282	14.06
20	A	286	274	74.08
21	A	57	55	0.07

Unscaled Zero Point Vibrational Energy (zpe) 16352.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15699.5 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 B3PW91/6-31+G**

A	B	C
0.66570	0.20355	0.16065

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.437	0.003
O2	1.381	-0.671	0.000
N3	-0.473	0.655	-0.019
C4	-1.426	-0.441	0.004
H5	1.455	1.370	0.016
H6	-0.803	1.605	0.056
H7	-2.422	-0.052	-0.212
H8	-1.154	-1.179	-0.754
H9	-1.435	-0.940	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2225	1.3547	2.4519	1.1051	2.0361	3.3290	2.6935	2.8517
O2	1.2225		2.2796	2.8159	2.0422	3.1549	3.8589	2.6929	2.9932
N3	1.3547	2.2796		1.4526	2.0573	1.0084	2.0824	2.0900	2.1138
C4	2.4519	2.8159	1.4526		3.4033	2.1397	1.0915	1.0924	1.0952
H5	1.1051	2.0422	2.0573	3.4033		2.2713	4.1367	3.7284	3.8236
H6	2.0361	3.1549	1.0084	2.1397	2.2713		2.3324	2.9209	2.7806
H7	3.3290	3.8589	2.0824	1.0915	4.1367	2.3324		1.7812	1.7839
H8	2.6935	2.6929	2.0900	1.0924	3.7284	2.9209	1.7812		1.7719
H9	2.8517	2.9932	2.1138	1.0952	3.8236	2.7806	1.7839	1.7719

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	121.670	C1	N3	H6	118.261
O2	C1	N3	124.301	O2	C1	H5	122.573
N3	C1	H5	113.124	N3	C4	H7	109.049
N3	C4	H8	109.602	N3	C4	H9	111.348
C4	N3	H6	119.693	H7	C4	H8	109.296
H7	C4	H9	109.330	H8	C4	H9	108.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.239
2	O	-0.505
3	N	-0.309
4	C	-0.389
5	H	0.115
6	H	0.311
7	H	0.164
8	H	0.210
9	H	0.165

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

	x	y	z	Total
	-3.111	2.722	0.003	4.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.936	2.895	0.002
y	2.895	-22.344	0.014
z	0.002	0.014	-25.125

Traceless
	x	y	z
x	-2.202	2.895	0.002
y	2.895	3.186	0.014
z	0.002	0.014	-0.985

Polar
3z²-r²	-1.969
x²-y²	-3.592
xy	2.895
xz	0.002
yz	0.014

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

	x	y	z
x	6.674	-0.248	-0.003
y	-0.248	5.505	-0.003
z	-0.003	-0.003	3.844

<r²> (average value of r²) Å²

<r²>	78.857
(<r²>)^1/2	8.880

	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: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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