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	hartrees
Energy at 0K	-247.019632
Energy at 298.15K	-247.028188
HF Energy	-247.019632
Nuclear repulsion energy	183.288584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3007	2.41
2	A'	3263	2955	30.42
3	A'	3166	2867	57.27
4	A'	3155	2857	54.69
5	A'	3143	2846	75.00
6	A'	1949	1764	555.01
7	A'	1665	1508	36.70
8	A'	1631	1477	7.93
9	A'	1606	1454	14.12
10	A'	1574	1425	42.58
11	A'	1565	1418	6.22
12	A'	1542	1396	118.47
13	A'	1397	1265	58.68
14	A'	1190	1078	141.14
15	A'	1177	1066	8.00
16	A'	935	847	5.06
17	A'	710	643	9.54
18	A'	425	385	1.64
19	A'	352	318	13.75
20	A"	3210	2906	45.95
21	A"	3207	2904	46.14
22	A"	1621	1468	12.37
23	A"	1600	1448	2.58
24	A"	1281	1160	4.88
25	A"	1231	1114	0.02
26	A"	1170	1059	3.84
27	A"	347	314	25.70
28	A"	242	219	1.08
29	A"	164	148	0.15
30	A"	95	86	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.686	-0.823	0.000
O2	0.213	-1.915	0.000
N3	0.000	0.336	0.000
C4	-1.445	0.337	0.000
C5	0.665	1.613	0.000
H6	1.768	-0.664	0.000
H7	-1.794	-0.684	0.000
H8	-1.827	0.846	0.881
H9	-1.827	0.846	-0.881
H10	1.739	1.474	0.000
H11	0.397	2.192	-0.880
H12	0.397	2.192	0.880

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1902	1.3468	2.4259	2.4354	1.0939	2.4836	3.1425	3.1425	2.5266	3.1539	3.1539
O2	1.1902		2.2614	2.7963	3.5565	1.9960	2.3544	3.5442	3.5442	3.7166	4.2044	4.2044
N3	1.3468	2.2614		1.4449	1.4394	2.0315	2.0635	2.0912	2.0912	2.0783	2.0920	2.0920
C4	2.4259	2.7963	1.4449		2.4661	3.3654	1.0785	1.0871	1.0871	3.3812	2.7588	2.7588
C5	2.4354	3.5565	1.4394	2.4661		2.5295	3.3647	2.7521	2.7521	1.0828	1.0873	1.0873
H6	1.0939	1.9960	2.0315	3.3654	2.5295		3.5621	3.9975	3.9975	2.1379	3.2879	3.2879
H7	2.4836	2.3544	2.0635	1.0785	3.3647	3.5621		1.7660	1.7660	4.1399	3.7211	3.7211
H8	3.1425	3.5442	2.0912	1.0871	2.7521	3.9975	1.7660		1.7622	3.7264	3.1399	2.5995
H9	3.1425	3.5442	2.0912	1.0871	2.7521	3.9975	1.7660	1.7622		3.7264	2.5995	3.1399
H10	2.5266	3.7166	2.0783	3.3812	1.0828	2.1379	4.1399	3.7264	3.7264		1.7583	1.7583
H11	3.1539	4.2044	2.0920	2.7588	1.0873	3.2879	3.7211	3.1399	2.5995	1.7583		1.7600
H12	3.1539	4.2044	2.0920	2.7588	1.0873	3.2879	3.7211	2.5995	3.1399	1.7583	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.635	C1	N3	C5	121.843
O2	C1	N3	125.972	O2	C1	H6	121.760
N3	C1	H6	112.268	N3	C4	H7	108.859
N3	C4	H8	110.564	N3	C4	H9	110.564
N3	C5	H10	110.175	N3	C5	H11	111.016
N3	C5	H12	111.016	C4	N3	C5	117.522
H7	C4	H8	109.269	H7	C4	H9	109.269
H8	C4	H9	108.293	H10	C5	H11	108.232
H10	C5	H12	108.232	H11	C5	H12	108.068

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HF/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	0.325
2	O	-0.466
3	N	-0.292
4	C	-0.302
5	C	-0.293
6	H	0.110
7	H	0.198
8	H	0.138
9	H	0.138
10	H	0.154
11	H	0.144
12	H	0.144

	x	y	z	Total
	0.388	3.938	0.000	3.957
CHELPG
AIM
ESP

	x	y	z
x	6.293	-0.143	0.000
y	-0.143	7.256	0.000
z	0.000	0.000	4.586

<r²>	122.166
(<r²>)^1/2	11.053

All results from a given calculation for C3H7NO (dimethylformamide)

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

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)