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	hartrees
Energy at 0K	-247.083938
Energy at 298.15K	-247.092484
HF Energy	-247.083938
Nuclear repulsion energy	183.397542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3008	2.87
2	A'	3251	2958	32.03
3	A'	3158	2875	63.34
4	A'	3148	2865	64.44
5	A'	3141	2859	66.17
6	A'	1922	1749	603.27
7	A'	1664	1515	41.14
8	A'	1630	1483	7.09
9	A'	1605	1461	16.33
10	A'	1573	1432	32.29
11	A'	1566	1425	15.78
12	A'	1540	1402	124.94
13	A'	1394	1268	56.96
14	A'	1189	1082	144.03
15	A'	1175	1070	12.20
16	A'	932	848	4.97
17	A'	710	646	9.66
18	A'	425	387	1.70
19	A'	349	318	13.57
20	A"	3195	2907	36.88
21	A"	3192	2905	61.04
22	A"	1622	1476	13.53
23	A"	1600	1456	3.25
24	A"	1280	1165	5.15
25	A"	1230	1119	0.00
26	A"	1164	1059	1.60
27	A"	346	315	26.23
28	A"	242	220	0.98
29	A"	159	144	0.10
30	A"	89	81	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	-0.822	0.000
O2	0.210	-1.916	0.000
N3	0.000	0.335	0.000
C4	-1.444	0.343	0.000
C5	0.670	1.609	0.000
H6	1.764	-0.670	0.000
H7	-1.802	-0.672	0.000
H8	-1.821	0.854	0.880
H9	-1.821	0.854	-0.880
H10	1.741	1.468	0.000
H11	0.403	2.187	-0.878
H12	0.403	2.187	0.878

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1917	1.3439	2.4257	2.4312	1.0910	2.4902	3.1393	3.1393	2.5222	3.1477	3.1477
O2	1.1917		2.2606	2.7996	3.5546	1.9916	2.3656	3.5454	3.5454	3.7136	4.2007	4.2007
N3	1.3439	2.2606		1.4444	1.4393	2.0297	2.0647	2.0880	2.0880	2.0769	2.0895	2.0895
C4	2.4257	2.7996	1.4444		2.4643	3.3639	1.0762	1.0849	1.0849	3.3781	2.7549	2.7549
C5	2.4312	3.5546	1.4393	2.4643		2.5276	3.3638	2.7475	2.7475	1.0805	1.0850	1.0850
H6	1.0910	1.9916	2.0297	3.3639	2.5276		3.5659	3.9932	3.9932	2.1374	3.2840	3.2840
H7	2.4902	2.3656	2.0647	1.0762	3.3638	3.5659		1.7615	1.7615	4.1393	3.7169	3.7169
H8	3.1393	3.5454	2.0880	1.0849	2.7475	3.9932	1.7615		1.7593	3.7202	3.1336	2.5939
H9	3.1393	3.5454	2.0880	1.0849	2.7475	3.9932	1.7615	1.7593		3.7202	2.5939	3.1336
H10	2.5222	3.7136	2.0769	3.3781	1.0805	2.1374	4.1393	3.7202	3.7202		1.7546	1.7546
H11	3.1477	4.2007	2.0895	2.7549	1.0850	3.2840	3.7169	3.1336	2.5939	1.7546		1.7569
H12	3.1477	4.2007	2.0895	2.7549	1.0850	3.2840	3.7169	2.5939	3.1336	1.7546	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.868	C1	N3	C5	121.707
O2	C1	N3	126.035	O2	C1	H6	121.434
N3	C1	H6	112.531	N3	C4	H7	109.126
N3	C4	H8	110.481	N3	C4	H9	110.481
N3	C5	H10	110.212	N3	C5	H11	110.965
N3	C5	H12	110.965	C4	N3	C5	117.425
H7	C4	H8	109.188	H7	C4	H9	109.188
H8	C4	H9	108.350	H10	C5	H11	108.238
H10	C5	H12	108.238	H11	C5	H12	108.125

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HF/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	0.213
2	O	-0.438
3	N	-0.095
4	C	-0.193
5	C	-0.163
6	H	0.076
7	H	0.144
8	H	0.088
9	H	0.088
10	H	0.099
11	H	0.090
12	H	0.090

	x	y	z	Total
	0.411	4.121	0.000	4.141
CHELPG
AIM
ESP

	x	y	z
x	6.738	-0.093	0.000
y	-0.093	7.771	0.000
z	0.000	0.000	5.010

<r²>	122.291
(<r²>)^1/2	11.059

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)