CCCBDB calculation results Page

using model chemistry: PBEPBE/aug-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 PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-208.985071
Energy at 298.15K	-208.991065
HF Energy	-208.985071
Nuclear repulsion energy	118.224276

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3483	18.84
2	A'	3062	3044	11.63
3	A'	2960	2942	56.29
4	A'	2851	2833	91.45
5	A'	1724	1714	475.88
6	A'	1465	1456	17.71
7	A'	1416	1408	3.13
8	A'	1387	1378	4.38
9	A'	1323	1315	12.04
10	A'	1261	1253	82.50
11	A'	1128	1121	19.08
12	A'	977	971	39.43
13	A'	592	588	12.52
14	A'	328	326	7.36
15	A"	3023	3004	22.91
16	A"	1406	1397	6.13
17	A"	1098	1091	0.18
18	A"	976	971	4.60
19	A"	605	601	98.46
20	A"	206	205	0.40
21	A"	108	107	0.39

Unscaled Zero Point Vibrational Energy (zpe) 15698.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 15603.1 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 PBEPBE/aug-cc-pVDZ

A	B	C
1.46650	0.14360	0.13419

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.763	0.000
O2	1.410	-1.248	0.000
N3	0.000	0.575	0.000
C4	-1.336	1.146	0.000
H5	-0.653	-1.389	0.000
H6	0.811	1.196	0.000
H7	-2.070	0.321	0.000
H8	-1.514	1.766	0.900
H9	-1.514	1.766	-0.900

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2304	1.3672	2.5009	1.1225	2.0298	2.5873	3.2283	3.2283
O2	1.2304		2.3046	3.6430	2.0678	2.5159	3.8174	4.2944	4.2944
N3	1.3672	2.3046		1.4528	2.0698	1.0208	2.0857	2.1259	2.1259
C4	2.5009	3.6430	1.4528		2.6255	2.1470	1.1047	1.1072	1.1072
H5	1.1225	2.0678	2.0698	2.6255		2.9702	2.2208	3.3920	3.3920
H6	2.0298	2.5159	1.0208	2.1470	2.9702		3.0106	2.5569	2.5569
H7	2.5873	3.8174	2.0857	1.1047	2.2208	3.0106		1.7913	1.7913
H8	3.2283	4.2944	2.1259	1.1072	3.3920	2.5569	1.7913		1.7999
H9	3.2283	4.2944	2.1259	1.1072	3.3920	2.5569	1.7913	1.7999

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	124.922	C1	N3	H6	115.658
O2	C1	N3	124.966	O2	C1	H5	122.937
N3	C1	H5	112.097	N3	C4	H7	108.512
N3	C4	H8	111.577	N3	C4	H9	111.577
C4	N3	H6	119.421	H7	C4	H8	108.157
H7	C4	H9	108.157	H8	C4	H9	108.743

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.748
2	O	-0.487
3	N	-0.001
4	C	0.873
5	H	-0.303
6	H	-0.202
7	H	-0.239
8	H	-0.194
9	H	-0.194

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

	x	y	z	Total
	-3.082	2.905	0.000	4.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D ÅAn error occurred on the server when processing the URL. Please contact the system administrator.

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	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: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

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