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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

	hartrees
Energy at 0K	-208.715485
Energy at 298.15K	-208.721385
HF Energy	-207.989820
Nuclear repulsion energy	118.231961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3605	3501
2	A'	3126	3036
3	A'	3030	2942
4	A'	2979	2893
5	A'	1751	1700
6	A'	1519	1476
7	A'	1472	1429
8	A'	1449	1408
9	A'	1377	1337
10	A'	1296	1259
11	A'	1161	1128
12	A'	1003	974
13	A'	602	584
14	A'	340	330
15	A"	3098	3009
16	A"	1469	1426
17	A"	1142	1110
18	A"	1016	987
19	A"	580	563
20	A"	188	183
21	A"	50	48

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.760	0.000
O2	1.419	-1.237	0.000
N3	0.000	0.579	0.000
C4	-1.350	1.133	0.000
H5	-0.633	-1.392	0.000
H6	0.802	1.202	0.000
H7	-2.070	0.299	0.000
H8	-1.532	1.748	0.899
H9	-1.532	1.748	-0.899

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2294	1.3688	2.5016	1.1144	2.0287	2.5828	3.2246	3.2246
O2	1.2294		2.3040	3.6442	2.0571	2.5155	3.8120	4.2917	4.2917
N3	1.3688	2.3040		1.4592	2.0696	1.0155	2.0891	2.1260	2.1260
C4	2.5016	3.6442	1.4592		2.6249	2.1526	1.1024	1.1038	1.1038
H5	1.1144	2.0571	2.0696	2.6249		2.9639	2.2193	3.3872	3.3872
H6	2.0287	2.5155	1.0155	2.1526	2.9639		3.0106	2.5592	2.5592
H7	2.5828	3.8120	2.0891	1.1024	2.2193	3.0106		1.7881	1.7881
H8	3.2246	4.2917	2.1260	1.1038	3.3872	2.5592	1.7881		1.7972
H9	3.2246	4.2917	2.1260	1.1038	3.3872	2.5592	1.7881	1.7972

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.371	C1	N3	H6	115.823
O2	C1	N3	124.851	O2	C1	H5	122.650
N3	C1	H5	112.499	N3	C4	H7	108.482
N3	C4	H8	111.341	N3	C4	H9	111.341
C4	N3	H6	119.807	H7	C4	H8	108.289
H7	C4	H9	108.289	H8	C4	H9	109.001

	hartrees
Energy at 0K	-208.717864
Energy at 298.15K
HF Energy	-207.991768
Nuclear repulsion energy	120.676888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3645	3540
2	A	3148	3057
3	A	3115	3025
4	A	3039	2952
5	A	2997	2911
6	A	1735	1685
7	A	1537	1493
8	A	1491	1448
9	A	1465	1423
10	A	1435	1394
11	A	1395	1355
12	A	1227	1192
13	A	1156	1122
14	A	1145	1112
15	A	1005	976
16	A	965	937
17	A	756	734
18	A	463	449
19	A	267	259
20	A	190	185
21	A	10i	10i

Atom	x (Å)	y (Å)	z (Å)
C1	-0.869	0.441	0.005
O2	-1.384	-0.677	-0.000
N3	0.479	0.665	-0.024
C4	1.429	-0.448	0.006
H5	-1.465	1.381	0.021
H6	0.809	1.617	0.066
H7	1.165	-1.178	-0.775
H8	2.439	-0.055	-0.187
H9	1.414	-0.963	0.982

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2310	1.3669	2.4647	1.1127	2.0502	2.7149	3.3512	2.8536
O2	1.2310		2.2960	2.8227	2.0599	3.1745	2.7110	3.8781	2.9797
N3	1.3669	2.2960		1.4638	2.0717	1.0121	2.1055	2.0948	2.1303
C4	2.4647	2.8227	1.4638		3.4236	2.1574	1.1015	1.1007	1.1041
H5	1.1127	2.0599	2.0717	3.4236		2.2861	3.7551	4.1649	3.8352
H6	2.0502	3.1745	1.0121	2.1574	2.2861		2.9415	2.3494	2.8043
H7	2.7149	2.7110	2.1055	1.1015	3.7551	2.9415		1.7979	1.7880
H8	3.3512	3.8781	2.0948	1.1007	4.1649	2.3494	1.7979		1.8004
H9	2.8536	2.9797	2.1303	1.1041	3.8352	2.8043	1.7880	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.038	C1	N3	H6	118.269
O2	C1	N3	124.115	O2	C1	H5	122.942
N3	C1	H5	112.938	N3	C4	H7	109.511
N3	C4	H8	108.711	N3	C4	H9	111.341
C4	N3	H6	120.131	H7	C4	H8	109.453
H7	C4	H9	108.320	H8	C4	H9	109.484

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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