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	hartrees
Energy at 0K	-209.162969
Energy at 298.15K
HF Energy	-209.162969
Nuclear repulsion energy	118.866181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3534	3534	17.70	100.49	0.16	0.27
2	A'	3064	3064	15.55	43.47	0.70	0.83
3	A'	2971	2971	62.39	239.92	0.03	0.06
4	A'	2851	2851	99.14	117.12	0.31	0.47
5	A'	1732	1732	479.12	19.99	0.25	0.40
6	A'	1500	1500	14.42	7.78	0.72	0.84
7	A'	1444	1444	0.84	9.73	0.31	0.47
8	A'	1434	1434	7.32	2.55	0.39	0.57
9	A'	1363	1363	9.67	3.19	0.73	0.84
10	A'	1267	1267	102.09	7.38	0.43	0.60
11	A'	1126	1126	35.55	2.65	0.69	0.82
12	A'	985	985	38.79	3.21	0.17	0.29
13	A'	596	596	11.71	6.37	0.18	0.30
14	A'	337	337	7.15	0.34	0.10	0.19
15	A"	3020	3020	29.39	101.99	0.75	0.86
16	A"	1455	1455	5.19	6.81	0.75	0.86
17	A"	1125	1125	0.37	0.54	0.75	0.86
18	A"	996	996	3.15	1.91	0.75	0.86
19	A"	600	600	99.37	0.14	0.75	0.86
20	A"	198	198	0.50	2.66	0.75	0.86
21	A"	104	104	0.45	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.760	0.000
O2	1.406	-1.238	0.000
N3	0.000	0.573	0.000
C4	-1.338	1.137	0.000
H5	-0.638	-1.380	0.000
H6	0.797	1.196	0.000
H7	-2.063	0.318	0.000
H8	-1.514	1.750	0.891
H9	-1.514	1.750	-0.891

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2193	1.3624	2.4956	1.1119	2.0212	2.5833	3.2137	3.2137
O2	1.2193		2.2925	3.6287	2.0493	2.5085	3.8023	4.2720	4.2720
N3	1.3624	2.2925		1.4518	2.0544	1.0114	2.0785	2.1148	2.1148
C4	2.4956	3.6287	1.4518		2.6123	2.1354	1.0933	1.0960	1.0960
H5	1.1119	2.0493	2.0544	2.6123		2.9484	2.2172	3.3703	3.3703
H6	2.0212	2.5085	1.0114	2.1354	2.9484		2.9913	2.5381	2.5381
H7	2.5833	3.8023	2.0785	1.0933	2.2172	2.9913		1.7731	1.7731
H8	3.2137	4.2720	2.1148	1.0960	3.3703	2.5381	1.7731		1.7820
H9	3.2137	4.2720	2.1148	1.0960	3.3703	2.5381	1.7731	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.919	C1	N3	H6	115.954
O2	C1	N3	125.148	O2	C1	H5	122.989
N3	C1	H5	111.863	N3	C4	H7	108.695
N3	C4	H8	111.452	N3	C4	H9	111.452
C4	N3	H6	119.127	H7	C4	H8	108.179
H7	C4	H9	108.179	H8	C4	H9	108.776

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.087
2	O	-1.193
3	N	-0.289
4	C	-0.841
5	H	1.028
6	H	0.234
7	H	0.347
8	H	0.314
9	H	0.314

	x	y	z	Total
	-3.069	2.865	0.000	4.198
CHELPG
AIM
ESP

	x	y	z
x	7.174	-1.245	0.000
y	-1.245	7.082	0.000
z	0.000	0.000	4.557

<r²>	89.806
(<r²>)^1/2	9.477

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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