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	hartrees
Energy at 0K	-246.913538
Energy at 298.15K	-246.922062
HF Energy	-246.913538
Nuclear repulsion energy	181.108739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3025	4.36
2	A'	3310	2981	55.28
3	A'	3270	2944	57.10
4	A'	3206	2886	94.57
5	A'	3200	2881	49.29
6	A'	1815	1634	624.45
7	A'	1679	1512	24.46
8	A'	1656	1491	10.43
9	A'	1620	1458	16.11
10	A'	1600	1441	5.30
11	A'	1557	1402	103.50
12	A'	1542	1388	84.33
13	A'	1383	1245	59.11
14	A'	1203	1083	146.45
15	A'	1187	1069	20.99
16	A'	920	828	5.20
17	A'	696	626	12.20
18	A'	422	380	2.14
19	A'	338	304	16.38
20	A"	3272	2946	81.95
21	A"	3268	2943	35.16
22	A"	1660	1495	27.88
23	A"	1639	1476	5.75
24	A"	1291	1163	5.44
25	A"	1237	1114	0.00
26	A"	1149	1034	1.52
27	A"	366	330	53.01
28	A"	246	221	0.01
29	A"	141	127	0.03
30	A"	109	98	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.706	-0.817	0.000
O2	0.222	-1.948	0.000
N3	0.000	0.342	0.000
C4	-1.462	0.332	0.000
C5	0.662	1.641	0.000
H6	1.779	-0.669	0.000
H7	-1.810	-0.688	0.000
H8	-1.842	0.836	0.882
H9	-1.842	0.836	-0.882
H10	1.736	1.517	0.000
H11	0.385	2.211	-0.880
H12	0.385	2.211	0.880

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2302	1.3562	2.4529	2.4583	1.0838	2.5192	3.1626	3.1626	2.5513	3.1696	3.1696
O2	1.2302		2.3002	2.8340	3.6160	2.0149	2.3913	3.5764	3.5764	3.7814	4.2545	4.2545
N3	1.3562	2.3002		1.4621	1.4586	2.0463	2.0826	2.1016	2.1016	2.0969	2.1022	2.1022
C4	2.4529	2.8340	1.4621		2.4954	3.3922	1.0772	1.0848	1.0848	3.4112	2.7788	2.7788
C5	2.4583	3.6160	1.4586	2.4954		2.5663	3.3966	2.7745	2.7745	1.0816	1.0843	1.0843
H6	1.0838	2.0149	2.0463	3.3922	2.5663		3.5896	4.0200	4.0200	2.1866	3.3188	3.3188
H7	2.5192	2.3913	2.0826	1.0772	3.3966	3.5896		1.7610	1.7610	4.1763	3.7419	3.7419
H8	3.1626	3.5764	2.1016	1.0848	2.7745	4.0200	1.7610		1.7632	3.7483	3.1556	2.6182
H9	3.1626	3.5764	2.1016	1.0848	2.7745	4.0200	1.7610	1.7632		3.7483	2.6182	3.1556
H10	2.5513	3.7814	2.0969	3.4112	1.0816	2.1866	4.1763	3.7483	3.7483		1.7554	1.7554
H11	3.1696	4.2545	2.1022	2.7788	1.0843	3.3188	3.7419	3.1556	2.6182	1.7554		1.7596
H12	3.1696	4.2545	2.1022	2.7788	1.0843	3.3188	3.7419	2.6182	3.1556	1.7554	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.952	C1	N3	C5	121.662
O2	C1	N3	125.509	O2	C1	H6	120.971
N3	C1	H6	113.521	N3	C4	H7	109.259
N3	C4	H8	110.334	N3	C4	H9	110.334
N3	C5	H10	110.397	N3	C5	H11	110.663
N3	C5	H12	110.663	C4	N3	C5	117.386
H7	C4	H8	109.081	H7	C4	H9	109.081
H8	C4	H9	108.724	H10	C5	H11	108.285
H10	C5	H12	108.285	H11	C5	H12	108.466

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HF/SDD

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	0.259
2	O	-0.456
3	N	-0.343
4	C	-0.444
5	C	-0.414
6	H	0.157
7	H	0.260
8	H	0.194
9	H	0.194
10	H	0.189
11	H	0.202
12	H	0.202

	x	y	z	Total
	0.564	4.923	0.000	4.955
CHELPG
AIM
ESP

	x	y	z
x	5.532	-0.168	0.000
y	-0.168	7.143	0.000
z	0.000	0.000	4.092

<r²>	125.282
(<r²>)^1/2	11.193

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)