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	hartrees
Energy at 0K	-248.400253
Energy at 298.15K	-248.408658
HF Energy	-248.087932
Nuclear repulsion energy	181.868613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3043	0.83
2	A'	3138	3010	15.47
3	A'	3039	2916	55.67
4	A'	3031	2908	48.24
5	A'	2973	2852	87.42
6	A'	1758	1687	421.76
7	A'	1555	1492	18.70
8	A'	1520	1458	11.93
9	A'	1478	1418	8.98
10	A'	1448	1389	7.46
11	A'	1439	1381	30.33
12	A'	1425	1367	68.33
13	A'	1292	1240	33.63
14	A'	1105	1060	113.25
15	A'	1091	1046	3.46
16	A'	878	843	1.91
17	A'	661	634	6.83
18	A'	391	375	1.50
19	A'	321	308	11.36
20	A"	3091	2966	18.13
21	A"	3081	2956	47.07
22	A"	1515	1454	13.24
23	A"	1493	1432	4.07
24	A"	1187	1139	2.91
25	A"	1140	1094	0.13
26	A"	1026	984	0.06
27	A"	338	324	15.54
28	A"	229	220	1.41
29	A"	172	165	0.14
30	A"	118	113	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	-0.826	0.000
O2	0.212	-1.940	0.000
N3	0.000	0.344	0.000
C4	-1.451	0.345	0.000
C5	0.664	1.625	0.000
H6	1.783	-0.650	0.000
H7	-1.783	-0.687	0.000
H8	-1.837	0.849	0.887
H9	-1.837	0.849	-0.887
H10	1.741	1.474	0.000
H11	0.397	2.208	-0.884
H12	0.397	2.208	0.884

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2143	1.3597	2.4433	2.4509	1.1030	2.4810	3.1616	3.1616	2.5264	3.1736	3.1736
O2	1.2143		2.2940	2.8263	3.5941	2.0325	2.3564	3.5729	3.5729	3.7406	4.2455	4.2455
N3	1.3597	2.2940		1.4510	1.4433	2.0411	2.0600	2.1017	2.1017	2.0753	2.1011	2.1011
C4	2.4433	2.8263	1.4510		2.4727	3.3834	1.0841	1.0906	1.0906	3.3856	2.7694	2.7694
C5	2.4509	3.5941	1.4433	2.4727		2.5354	3.3672	2.7655	2.7655	1.0871	1.0921	1.0921
H6	1.1030	2.0325	2.0411	3.3834	2.5354		3.5663	4.0173	4.0173	2.1243	3.2969	3.2969
H7	2.4810	2.3564	2.0600	1.0841	3.3672	3.5663		1.7742	1.7742	4.1339	3.7308	3.7308
H8	3.1616	3.5729	2.1017	1.0906	2.7655	4.0173	1.7742		1.7735	3.7391	3.1588	2.6157
H9	3.1616	3.5729	2.1017	1.0906	2.7655	4.0173	1.7742	1.7735		3.7391	2.6157	3.1588
H10	2.5264	3.7406	2.0753	3.3856	1.0871	2.1243	4.1339	3.7391	3.7391		1.7679	1.7679
H11	3.1736	4.2455	2.1011	2.7694	1.0921	3.2969	3.7308	3.1588	2.6157	1.7679		1.7683
H12	3.1736	4.2455	2.1011	2.7694	1.0921	3.2969	3.7308	2.6157	3.1588	1.7679	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.714	C1	N3	C5	121.916
O2	C1	N3	125.959	O2	C1	H6	122.510
N3	C1	H6	111.531	N3	C4	H7	107.817
N3	C4	H8	110.768	N3	C4	H9	110.768
N3	C5	H10	109.393	N3	C5	H11	111.175
N3	C5	H12	111.175	C4	N3	C5	117.370
H7	C4	H8	109.337	H7	C4	H9	109.337
H8	C4	H9	108.789	H10	C5	H11	108.448
H10	C5	H12	108.448	H11	C5	H12	108.118

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B2PLYP/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	0.170
2	O	-0.395
3	N	-0.064
4	C	-0.205
5	C	-0.177
6	H	0.063
7	H	0.136
8	H	0.093
9	H	0.093
10	H	0.099
11	H	0.094
12	H	0.094

	x	y	z
x	7.439	-0.180	0.000
y	-0.180	8.725	0.000
z	0.000	0.000	5.269

<r²>	123.861
(<r²>)^1/2	11.129

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)