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	hartrees
Energy at 0K	-248.487308
Energy at 298.15K	-248.495732
HF Energy	-248.487308
Nuclear repulsion energy	182.784421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3042	0.86
2	A'	3140	3010	13.85
3	A'	3041	2914	58.82
4	A'	3033	2907	46.92
5	A'	2965	2842	81.90
6	A'	1791	1717	515.85
7	A'	1547	1483	35.10
8	A'	1504	1442	12.55
9	A'	1464	1404	3.42
10	A'	1444	1384	47.37
11	A'	1432	1372	10.22
12	A'	1415	1357	45.75
13	A'	1303	1249	30.74
14	A'	1106	1060	108.40
15	A'	1083	1038	3.56
16	A'	890	853	1.91
17	A'	667	639	7.32
18	A'	381	365	1.63
19	A'	322	309	11.80
20	A"	3093	2965	12.68
21	A"	3084	2956	47.11
22	A"	1498	1435	15.24
23	A"	1477	1416	4.26
24	A"	1176	1127	2.78
25	A"	1128	1081	0.10
26	A"	1029	986	0.05
27	A"	345	330	15.98
28	A"	229	219	1.06
29	A"	176	169	0.09
30	A"	125	120	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	-0.818	0.000
O2	0.209	-1.926	0.000
N3	0.000	0.342	0.000
C4	-1.443	0.338	0.000
C5	0.660	1.617	0.000
H6	1.781	-0.645	0.000
H7	-1.770	-0.695	0.000
H8	-1.829	0.840	0.887
H9	-1.829	0.840	-0.887
H10	1.735	1.463	0.000
H11	0.392	2.197	-0.884
H12	0.392	2.197	0.884

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2082	1.3511	2.4277	2.4354	1.1026	2.4650	3.1451	3.1451	2.5090	3.1570	3.1570
O2	1.2082		2.2777	2.8026	3.5714	2.0275	2.3307	3.5484	3.5484	3.7171	4.2212	4.2212
N3	1.3511	2.2777		1.4428	1.4354	2.0361	2.0515	2.0928	2.0928	2.0661	2.0924	2.0924
C4	2.4277	2.8026	1.4428		2.4611	3.3701	1.0836	1.0897	1.0897	3.3716	2.7582	2.7582
C5	2.4354	3.5714	1.4354	2.4611		2.5243	3.3540	2.7541	2.7541	1.0864	1.0911	1.0911
H6	1.1026	2.0275	2.0361	3.3701	2.5243		3.5511	4.0029	4.0029	2.1089	3.2847	3.2847
H7	2.4650	2.3307	2.0515	1.0836	3.3540	3.5511		1.7737	1.7737	4.1167	3.7182	3.7182
H8	3.1451	3.5484	2.0928	1.0897	2.7541	4.0029	1.7737		1.7732	3.7257	3.1486	2.6035
H9	3.1451	3.5484	2.0928	1.0897	2.7541	4.0029	1.7737	1.7732		3.7257	2.6035	3.1486
H10	2.5090	3.7171	2.0661	3.3716	1.0864	2.1089	4.1167	3.7257	3.7257		1.7676	1.7676
H11	3.1570	4.2212	2.0924	2.7582	1.0911	3.2847	3.7182	3.1486	2.6035	1.7676		1.7682
H12	3.1570	4.2212	2.0924	2.7582	1.0911	3.2847	3.7182	2.6035	3.1486	1.7676	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.636	C1	N3	C5	121.825
O2	C1	N3	125.648	O2	C1	H6	122.591
N3	C1	H6	111.761	N3	C4	H7	107.743
N3	C4	H8	110.684	N3	C4	H9	110.684
N3	C5	H10	109.250	N3	C5	H11	111.097
N3	C5	H12	111.097	C4	N3	C5	117.539
H7	C4	H8	109.400	H7	C4	H9	109.400
H8	C4	H9	108.905	H10	C5	H11	108.536
H10	C5	H12	108.536	H11	C5	H12	108.252

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B1B95/aug-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	-0.177
2	O	-0.683
3	N	0.296
4	C	-1.149
5	C	-1.088
6	H	0.611
7	H	0.416
8	H	0.345
9	H	0.345
10	H	0.370
11	H	0.358
12	H	0.358

	x	y	z	Total
	0.178	4.065	0.000	4.069
CHELPG
AIM
ESP

	x	y	z
x	7.915	-0.179	0.000
y	-0.179	9.293	0.000
z	0.000	0.000	5.800

<r²>	122.695
(<r²>)^1/2	11.077

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)