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	hartrees
Energy at 0K	-248.438838
Energy at 298.15K	-248.447282
HF Energy	-248.438838
Nuclear repulsion energy	182.059621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3045	0.81
2	A'	3128	3008	14.33
3	A'	3026	2909	52.23
4	A'	3015	2898	48.40
5	A'	2939	2826	91.56
6	A'	1814	1744	398.32
7	A'	1542	1482	25.18
8	A'	1499	1441	15.19
9	A'	1463	1407	4.93
10	A'	1439	1383	28.97
11	A'	1424	1369	16.34
12	A'	1416	1361	49.67
13	A'	1301	1251	30.79
14	A'	1104	1061	105.21
15	A'	1082	1041	1.94
16	A'	888	854	1.89
17	A'	667	641	6.89
18	A'	389	374	1.61
19	A'	322	309	12.22
20	A"	3083	2964	20.05
21	A"	3070	2952	40.23
22	A"	1492	1434	13.82
23	A"	1469	1413	3.61
24	A"	1178	1133	1.65
25	A"	1129	1085	0.07
26	A"	1027	988	0.13
27	A"	343	330	14.22
28	A"	233	224	1.19
29	A"	182	175	0.09
30	A"	137	131	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	-0.823	0.000
O2	0.204	-1.932	0.000
N3	0.000	0.348	0.000
C4	-1.444	0.333	0.000
C5	0.666	1.624	0.000
H6	1.787	-0.646	0.000
H7	-1.765	-0.710	0.000
H8	-1.841	0.838	0.889
H9	-1.841	0.838	-0.889
H10	1.749	1.472	0.000
H11	0.401	2.212	-0.888
H12	0.401	2.212	0.888

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2119	1.3597	2.4288	2.4467	1.1094	2.4598	3.1566	3.1566	2.5266	3.1757	3.1757
O2	1.2119		2.2888	2.8008	3.5857	2.0396	2.3174	3.5557	3.5557	3.7384	4.2428	4.2428
N3	1.3597	2.2888		1.4445	1.4395	2.0450	2.0580	2.1025	2.1025	2.0792	2.1037	2.1037
C4	2.4288	2.8008	1.4445		2.4741	3.3766	1.0909	1.0971	1.0971	3.3906	2.7795	2.7795
C5	2.4467	3.5857	1.4395	2.4741		2.5319	3.3702	2.7738	2.7738	1.0935	1.0979	1.0979
H6	1.1094	2.0396	2.0450	3.3766	2.5319		3.5531	4.0196	4.0196	2.1188	3.2989	3.2989
H7	2.4598	2.3174	2.0580	1.0909	3.3702	3.5531		1.7868	1.7868	4.1366	3.7442	3.7442
H8	3.1566	3.5557	2.1025	1.0971	2.7738	4.0196	1.7868		1.7789	3.7524	3.1738	2.6293
H9	3.1566	3.5557	2.1025	1.0971	2.7738	4.0196	1.7868	1.7789		3.7524	2.6293	3.1738
H10	2.5266	3.7384	2.0792	3.3906	1.0935	2.1188	4.1366	3.7524	3.7524		1.7762	1.7762
H11	3.1757	4.2428	2.1037	2.7795	1.0979	3.2989	3.7442	3.1738	2.6293	1.7762		1.7763
H12	3.1757	4.2428	2.1037	2.7795	1.0979	3.2989	3.7442	2.6293	3.1738	1.7762	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.989	C1	N3	C5	121.849
O2	C1	N3	125.655	O2	C1	H6	122.907
N3	C1	H6	111.438	N3	C4	H7	107.707
N3	C4	H8	110.889	N3	C4	H9	110.889
N3	C5	H10	109.585	N3	C5	H11	111.298
N3	C5	H12	111.298	C4	N3	C5	118.162
H7	C4	H8	109.501	H7	C4	H9	109.501
H8	C4	H9	108.339	H10	C5	H11	108.289
H10	C5	H12	108.289	H11	C5	H12	107.980

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.173
2	O	-0.360
3	N	-0.081
4	C	-0.388
5	C	-0.379
6	H	0.090
7	H	0.192
8	H	0.146
9	H	0.146
10	H	0.159
11	H	0.150
12	H	0.150

	x	y	z	Total
	0.136	3.736	0.000	3.738
CHELPG
AIM
ESP

	x	y	z
x	6.944	-0.231	0.000
y	-0.231	8.061	0.000
z	0.000	0.000	4.764

<r²>	123.010
(<r²>)^1/2	11.091

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)