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	hartrees
Energy at 0K	-248.574136
Energy at 298.15K	-248.582531
HF Energy	-248.574136
Nuclear repulsion energy	181.447069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3051	2.02
2	A'	3114	3009	23.32
3	A'	3019	2918	66.04
4	A'	3009	2908	52.26
5	A'	2936	2837	110.47
6	A'	1782	1722	438.86
7	A'	1555	1503	19.89
8	A'	1520	1469	16.24
9	A'	1483	1433	7.59
10	A'	1450	1401	9.29
11	A'	1441	1392	12.13
12	A'	1417	1369	86.54
13	A'	1284	1240	38.20
14	A'	1100	1062	120.17
15	A'	1088	1052	3.87
16	A'	876	846	2.15
17	A'	662	640	7.79
18	A'	395	381	1.55
19	A'	323	312	11.41
20	A"	3063	2960	33.53
21	A"	3052	2949	60.01
22	A"	1519	1468	17.26
23	A"	1497	1447	4.12
24	A"	1184	1144	2.35
25	A"	1137	1099	0.09
26	A"	1015	981	0.07
27	A"	337	326	17.77
28	A"	232	224	1.50
29	A"	175	170	0.15
30	A"	119	115	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.827	0.000
O2	0.212	-1.940	0.000
N3	0.000	0.347	0.000
C4	-1.453	0.334	0.000
C5	0.665	1.634	0.000
H6	1.789	-0.658	0.000
H7	-1.782	-0.703	0.000
H8	-1.846	0.839	0.889
H9	-1.846	0.839	-0.889
H10	1.747	1.490	0.000
H11	0.397	2.218	-0.887
H12	0.397	2.218	0.887

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2134	1.3644	2.4412	2.4605	1.1072	2.4801	3.1656	3.1656	2.5442	3.1856	3.1856
O2	1.2134		2.2970	2.8179	3.6021	2.0325	2.3465	3.5702	3.5702	3.7575	4.2557	4.2557
N3	1.3644	2.2970		1.4526	1.4482	2.0525	2.0684	2.1068	2.1068	2.0874	2.1083	2.1083
C4	2.4412	2.8179	1.4526		2.4849	3.3903	1.0878	1.0953	1.0953	3.4020	2.7855	2.7855
C5	2.4605	3.6021	1.4482	2.4849		2.5525	3.3835	2.7798	2.7798	1.0912	1.0959	1.0959
H6	1.1072	2.0325	2.0525	3.3903	2.5525		3.5716	4.0306	4.0306	2.1483	3.3165	3.3165
H7	2.4801	2.3465	2.0684	1.0878	3.3835	3.5716		1.7808	1.7808	4.1547	3.7507	3.7507
H8	3.1656	3.5702	2.1068	1.0953	2.7798	4.0306	1.7808		1.7774	3.7579	3.1759	2.6329
H9	3.1656	3.5702	2.1068	1.0953	2.7798	4.0306	1.7808	1.7774		3.7579	2.6329	3.1759
H10	2.5442	3.7575	2.0874	3.4020	1.0912	2.1483	4.1547	3.7579	3.7579		1.7721	1.7721
H11	3.1856	4.2557	2.1083	2.7855	1.0959	3.3165	3.7507	3.1759	2.6329	1.7721		1.7744
H12	3.1856	4.2557	2.1083	2.7855	1.0959	3.3165	3.7507	2.6329	3.1759	1.7721	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.095	C1	N3	C5	122.021
O2	C1	N3	125.912	O2	C1	H6	122.225
N3	C1	H6	111.863	N3	C4	H7	108.159
N3	C4	H8	110.778	N3	C4	H9	110.778
N3	C5	H10	109.781	N3	C5	H11	111.182
N3	C5	H12	111.182	C4	N3	C5	117.884
H7	C4	H8	109.320	H7	C4	H9	109.320
H8	C4	H9	108.465	H10	C5	H11	108.244
H10	C5	H12	108.244	H11	C5	H12	108.106

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/6-311G*

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	0.179
2	O	-0.364
3	N	-0.283
4	C	-0.510
5	C	-0.490
6	H	0.146
7	H	0.248
8	H	0.213
9	H	0.213
10	H	0.215
11	H	0.217
12	H	0.217

	x	y	z	Total
	0.168	3.892	0.000	3.895
CHELPG
AIM
ESP

	x	y	z
x	6.942	-0.182	0.000
y	-0.182	8.124	0.000
z	0.000	0.000	4.757

<r²>	124.383
(<r²>)^1/2	11.153

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)