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	hartrees
Energy at 0K	-248.262355
Energy at 298.15K	-248.270766
HF Energy	-248.262355
Nuclear repulsion energy	181.884557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3042	0.58
2	A'	3154	3011	15.00
3	A'	3047	2909	57.93
4	A'	3038	2901	55.04
5	A'	2992	2857	85.86
6	A'	1800	1719	533.07
7	A'	1550	1480	39.78
8	A'	1505	1437	15.84
9	A'	1470	1404	4.69
10	A'	1452	1386	43.69
11	A'	1435	1370	15.96
12	A'	1423	1359	40.24
13	A'	1309	1249	29.57
14	A'	1111	1060	107.53
15	A'	1087	1038	3.31
16	A'	895	854	1.72
17	A'	669	638	7.52
18	A'	394	376	1.80
19	A'	321	306	12.31
20	A"	3109	2969	16.76
21	A"	3099	2958	43.78
22	A"	1501	1433	21.32
23	A"	1479	1413	4.77
24	A"	1176	1123	2.65
25	A"	1128	1077	0.08
26	A"	1021	975	0.07
27	A"	341	326	18.50
28	A"	238	227	1.40
29	A"	174	167	0.11
30	A"	119	114	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	-0.819	0.000
O2	0.207	-1.936	0.000
N3	0.000	0.347	0.000
C4	-1.445	0.332	0.000
C5	0.662	1.627	0.000
H6	1.790	-0.652	0.000
H7	-1.775	-0.707	0.000
H8	-1.836	0.839	0.890
H9	-1.836	0.839	-0.890
H10	1.745	1.482	0.000
H11	0.391	2.210	-0.889
H12	0.391	2.210	0.889

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2193	1.3574	2.4303	2.4464	1.1068	2.4736	3.1543	3.1543	2.5290	3.1716	3.1716
O2	1.2193		2.2921	2.8060	3.5922	2.0382	2.3324	3.5591	3.5591	3.7482	4.2445	4.2445
N3	1.3574	2.2921		1.4448	1.4414	2.0495	2.0647	2.0988	2.0988	2.0819	2.1014	2.1014
C4	2.4303	2.8060	1.4448		2.4725	3.3809	1.0908	1.0966	1.0966	3.3907	2.7724	2.7724
C5	2.4464	3.5922	1.4414	2.4725		2.5431	3.3747	2.7659	2.7659	1.0932	1.0972	1.0972
H6	1.1068	2.0382	2.0495	3.3809	2.5431		3.5656	4.0199	4.0199	2.1345	3.3075	3.3075
H7	2.4736	2.3324	2.0647	1.0908	3.3747	3.5656		1.7854	1.7854	4.1457	3.7409	3.7409
H8	3.1543	3.5591	2.0988	1.0966	2.7659	4.0199	1.7854		1.7807	3.7454	3.1629	2.6147
H9	3.1543	3.5591	2.0988	1.0966	2.7659	4.0199	1.7854	1.7807		3.7454	2.6147	3.1629
H10	2.5290	3.7482	2.0819	3.3907	1.0932	2.1345	4.1457	3.7454	3.7454		1.7762	1.7762
H11	3.1716	4.2445	2.1014	2.7724	1.0972	3.3075	3.7409	3.1629	2.6147	1.7762		1.7785
H12	3.1716	4.2445	2.1014	2.7724	1.0972	3.3075	3.7409	2.6147	3.1629	1.7762	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.256	C1	N3	C5	121.849
O2	C1	N3	125.546	O2	C1	H6	122.303
N3	C1	H6	112.151	N3	C4	H7	108.220
N3	C4	H8	110.604	N3	C4	H9	110.604
N3	C5	H10	109.689	N3	C5	H11	111.018
N3	C5	H12	111.018	C4	N3	C5	117.894
H7	C4	H8	109.414	H7	C4	H9	109.414
H8	C4	H9	108.567	H10	C5	H11	108.373
H10	C5	H12	108.373	H11	C5	H12	108.287

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HSEh1PBE/6-31+G**

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	0.234
2	O	-0.506
3	N	-0.072
4	C	-0.389
5	C	-0.412
6	H	0.109
7	H	0.212
8	H	0.163
9	H	0.163
10	H	0.161
11	H	0.169
12	H	0.169

	x	y	z	Total
	0.195	4.240	0.000	4.245
CHELPG
AIM
ESP

	x	y	z
x	7.217	-0.241	0.000
y	-0.241	8.865	0.000
z	0.000	0.000	5.261

<r²>	123.821
(<r²>)^1/2	11.127

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)