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	hartrees
Energy at 0K	-247.101927
Energy at 298.15K	-247.110468
HF Energy	-247.101927
Nuclear repulsion energy	183.491407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3003	2.86
2	A'	3252	2954	31.00
3	A'	3160	2870	65.73
4	A'	3150	2861	63.79
5	A'	3143	2855	61.12
6	A'	1914	1739	621.24
7	A'	1664	1512	41.76
8	A'	1630	1480	6.41
9	A'	1605	1458	16.24
10	A'	1574	1430	27.67
11	A'	1566	1423	14.79
12	A'	1541	1400	131.98
13	A'	1393	1266	55.95
14	A'	1189	1080	143.83
15	A'	1175	1068	14.94
16	A'	931	846	5.01
17	A'	710	645	9.59
18	A'	426	387	1.70
19	A'	349	317	13.52
20	A"	3195	2903	34.89
21	A"	3193	2900	58.36
22	A"	1622	1473	13.85
23	A"	1601	1454	3.19
24	A"	1280	1163	5.26
25	A"	1229	1117	0.00
26	A"	1164	1058	1.40
27	A"	347	315	26.52
28	A"	245	222	0.85
29	A"	160	146	0.10
30	A"	85	77	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	-0.822	0.000
O2	0.210	-1.915	0.000
N3	0.000	0.334	0.000
C4	-1.444	0.343	0.000
C5	0.669	1.608	0.000
H6	1.763	-0.670	0.000
H7	-1.804	-0.671	0.000
H8	-1.820	0.854	0.879
H9	-1.820	0.854	-0.879
H10	1.740	1.467	0.000
H11	0.403	2.186	-0.878
H12	0.403	2.186	0.878

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1906	1.3429	2.4251	2.4301	1.0905	2.4915	3.1380	3.1380	2.5214	3.1459	3.1459
O2	1.1906		2.2587	2.7988	3.5525	1.9900	2.3673	3.5442	3.5442	3.7117	4.1980	4.1980
N3	1.3429	2.2587		1.4439	1.4390	2.0290	2.0648	2.0869	2.0869	2.0764	2.0886	2.0886
C4	2.4251	2.7988	1.4439		2.4629	3.3631	1.0757	1.0843	1.0843	3.3765	2.7528	2.7528
C5	2.4301	3.5525	1.4390	2.4629		2.5270	3.3629	2.7453	2.7453	1.0799	1.0844	1.0844
H6	1.0905	1.9900	2.0290	3.3631	2.5270		3.5668	3.9916	3.9916	2.1373	3.2829	3.2829
H7	2.4915	2.3673	2.0648	1.0757	3.3629	3.5668		1.7603	1.7603	4.1387	3.7149	3.7149
H8	3.1380	3.5442	2.0869	1.0843	2.7453	3.9916	1.7603		1.7583	3.7176	3.1307	2.5910
H9	3.1380	3.5442	2.0869	1.0843	2.7453	3.9916	1.7603	1.7583		3.7176	2.5910	3.1307
H10	2.5214	3.7117	2.0764	3.3765	1.0799	2.1373	4.1387	3.7176	3.7176		1.7537	1.7537
H11	3.1459	4.1980	2.0886	2.7528	1.0844	3.2829	3.7149	3.1307	2.5910	1.7537		1.7562
H12	3.1459	4.1980	2.0886	2.7528	1.0844	3.2829	3.7149	2.5910	3.1307	1.7537	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.925	C1	N3	C5	121.706
O2	C1	N3	126.024	O2	C1	H6	121.409
N3	C1	H6	112.567	N3	C4	H7	109.201
N3	C4	H8	110.460	N3	C4	H9	110.460
N3	C5	H10	110.223	N3	C5	H11	110.943
N3	C5	H12	110.943	C4	N3	C5	117.369
H7	C4	H8	109.171	H7	C4	H9	109.171
H8	C4	H9	108.352	H10	C5	H11	108.248
H10	C5	H12	108.248	H11	C5	H12	108.140

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HF/cc-pVQZ

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	0.384
2	O	-0.501
3	N	-0.262
4	C	-0.087
5	C	-0.049
6	H	0.045
7	H	0.138
8	H	0.060
9	H	0.060
10	H	0.089
11	H	0.062
12	H	0.062

	x	y	z	Total
	0.404	4.169	0.000	4.189
CHELPG
AIM
ESP

	x	y	z
x	6.954	-0.098	0.000
y	-0.098	8.033	0.000
z	0.000	0.000	5.242

<r²>	122.246
(<r²>)^1/2	11.056

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)