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	hartrees
Energy at 0K	-47.059736
Energy at 298.15K	-47.068011
HF Energy	-47.059736
Nuclear repulsion energy	100.984079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3055	2.88
2	A'	3103	3008	29.66
3	A'	3005	2913	75.58
4	A'	2996	2904	58.24
5	A'	2945	2855	105.83
6	A'	1736	1682	459.94
7	A'	1542	1495	14.20
8	A'	1510	1464	14.16
9	A'	1473	1428	12.97
10	A'	1441	1397	6.91
11	A'	1427	1384	11.05
12	A'	1405	1362	97.13
13	A'	1266	1227	40.24
14	A'	1088	1055	123.15
15	A'	1077	1044	4.43
16	A'	859	833	2.16
17	A'	645	625	8.23
18	A'	382	371	1.64
19	A'	313	303	11.38
20	A"	3054	2961	35.89
21	A"	3046	2953	68.78
22	A"	1509	1463	14.95
23	A"	1487	1442	3.22
24	A"	1170	1134	3.36
25	A"	1125	1091	0.08
26	A"	1004	973	0.00
27	A"	324	314	17.93
28	A"	222	215	1.98
29	A"	164	159	0.20
30	A"	108	105	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.704	-0.831	0.000
O2	0.212	-1.957	0.000
N3	0.000	0.350	0.000
C4	-1.466	0.336	0.000
C5	0.672	1.648	0.000
H6	1.801	-0.664	0.000
H7	-1.797	-0.704	0.000
H8	-1.858	0.845	0.892
H9	-1.858	0.845	-0.892
H10	1.758	1.504	0.000
H11	0.400	2.233	-0.891
H12	0.400	2.233	0.891

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2289	1.3744	2.4631	2.4788	1.1099	2.5043	3.1882	3.1882	2.5613	3.2051	3.2051
O2	1.2289		2.3164	2.8408	3.6339	2.0486	2.3677	3.5957	3.5957	3.7901	4.2877	4.2877
N3	1.3744	2.3164		1.4658	1.4614	2.0669	2.0838	2.1195	2.1195	2.1026	2.1214	2.1214
C4	2.4631	2.8408	1.4658		2.5079	3.4163	1.0917	1.0997	1.0997	3.4285	2.8064	2.8064
C5	2.4788	3.6339	1.4614	2.5079		2.5731	3.4101	2.7996	2.7996	1.0957	1.1000	1.1000
H6	1.1099	2.0486	2.0669	3.4163	2.5731		3.5987	4.0570	4.0570	2.1682	3.3391	3.3391
H7	2.5043	2.3677	2.0838	1.0917	3.4101	3.5987		1.7890	1.7890	4.1850	3.7752	3.7752
H8	3.1882	3.5957	2.1195	1.0997	2.7996	4.0570	1.7890		1.7849	3.7817	3.1947	2.6504
H9	3.1882	3.5957	2.1195	1.0997	2.7996	4.0570	1.7890	1.7849		3.7817	2.6504	3.1947
H10	2.5613	3.7901	2.1026	3.4285	1.0957	2.1682	4.1850	3.7817	3.7817		1.7801	1.7801
H11	3.2051	4.2877	2.1214	2.8064	1.1000	3.3391	3.7752	3.1947	2.6504	1.7801		1.7823
H12	3.2051	4.2877	2.1214	2.8064	1.1000	3.3391	3.7752	2.6504	3.1947	1.7801	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.245	C1	N3	C5	121.844
O2	C1	N3	125.610	O2	C1	H6	122.224
N3	C1	H6	112.166	N3	C4	H7	108.242
N3	C4	H8	110.603	N3	C4	H9	110.603
N3	C5	H10	109.794	N3	C5	H11	111.045
N3	C5	H12	111.045	C4	N3	C5	117.911
H7	C4	H8	109.443	H7	C4	H9	109.443
H8	C4	H9	108.492	H10	C5	H11	108.330
H10	C5	H12	108.330	H11	C5	H12	108.207

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/CEP-121G*

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	0.011
2	O	-0.341
3	N	0.089
4	C	-0.484
5	C	-0.463
6	H	0.093
7	H	0.223
8	H	0.171
9	H	0.171
10	H	0.180
11	H	0.176
12	H	0.176

	x	y	z	Total
	0.161	4.078	0.000	4.081
CHELPG
AIM
ESP

	x	y	z
x	7.240	-0.234	0.000
y	-0.234	8.555	0.000
z	0.000	0.000	5.140

<r²>	104.879
(<r²>)^1/2	10.241

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)