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: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.750	0.000
O2	1.404	-1.224	0.000
N3	0.000	0.574	0.000
C4	-1.338	1.118	0.000
H5	-0.623	-1.370	0.000
H6	0.793	1.193	0.000
H7	-2.047	0.291	0.000
H8	-1.522	1.723	0.888
H9	-1.522	1.723	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2152	1.3542	2.4751	1.1003	2.0082	2.5541	3.1890	3.1890
O2	1.2152		2.2812	3.6065	2.0331	2.4930	3.7691	4.2466	4.2466
N3	1.3542	2.2812		1.4447	2.0414	1.0062	2.0662	2.1035	2.1035
C4	2.4751	3.6065	1.4447		2.5890	2.1324	1.0891	1.0901	1.0901
H5	1.1003	2.0331	2.0414	2.5890		2.9284	2.1877	3.3410	3.3410
H6	2.0082	2.4930	1.0062	2.1324	2.9284		2.9795	2.5352	2.5352
H7	2.5541	3.7691	2.0662	1.0891	2.1877	2.9795		1.7648	1.7648
H8	3.1890	4.2466	2.1035	1.0901	3.3410	2.5352	1.7648		1.7765
H9	3.1890	4.2466	2.1035	1.0901	3.3410	2.5352	1.7648	1.7765

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	C4	124.313		C1	N3	H6	115.816
O2	C1	N3	125.121		O2	C1	H5	122.743
N3	C1	H5	112.136		N3	C4	H7	108.451
N3	C4	H8	111.406		N3	C4	H9	111.406
C4	N3	H6	119.871		H7	C4	H8	108.159
H7	C4	H9	108.159		H8	C4	H9	109.150