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	hartrees
Energy at 0K	-45.803815
Energy at 298.15K	-45.812336
HF Energy	-45.803815
Nuclear repulsion energy	101.316491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3027	4.30
2	A'	3265	2979	54.70
3	A'	3224	2942	52.12
4	A'	3152	2876	92.88
5	A'	3146	2870	47.46
6	A'	1786	1630	614.68
7	A'	1669	1523	18.15
8	A'	1645	1501	8.52
9	A'	1605	1464	20.84
10	A'	1584	1445	4.25
11	A'	1547	1412	95.52
12	A'	1525	1392	96.39
13	A'	1378	1258	59.02
14	A'	1193	1088	146.81
15	A'	1179	1076	17.39
16	A'	913	833	6.77
17	A'	687	627	12.46
18	A'	417	381	1.95
19	A'	335	306	16.03
20	A"	3224	2942	85.80
21	A"	3221	2939	38.93
22	A"	1643	1500	22.55
23	A"	1624	1482	3.64
24	A"	1281	1169	7.71
25	A"	1229	1121	0.00
26	A"	1134	1035	1.44
27	A"	357	325	48.61
28	A"	241	220	0.06
29	A"	138	126	0.01
30	A"	106	96	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.715	-0.815	0.000
O2	0.229	-1.953	0.000
N3	0.000	0.344	0.000
C4	-1.467	0.321	0.000
C5	0.654	1.653	0.000
H6	1.791	-0.665	0.000
H7	-1.806	-0.703	0.000
H8	-1.851	0.825	0.883
H9	-1.851	0.825	-0.883
H10	1.731	1.535	0.000
H11	0.372	2.222	-0.882
H12	0.372	2.222	0.882

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2375	1.3617	2.4602	2.4690	1.0866	2.5237	3.1710	3.1710	2.5606	3.1809	3.1809
O2	1.2375		2.3082	2.8371	3.6312	2.0248	2.3884	3.5810	3.5810	3.7981	4.2694	4.2694
N3	1.3617	2.3082		1.4670	1.4636	2.0560	2.0874	2.1068	2.1068	2.1016	2.1078	2.1078
C4	2.4602	2.8371	1.4670		2.5042	3.4044	1.0789	1.0869	1.0869	3.4207	2.7875	2.7875
C5	2.4690	3.6312	1.4636	2.5042		2.5825	3.4062	2.7823	2.7823	1.0838	1.0865	1.0865
H6	1.0866	2.0248	2.0560	3.4044	2.5825		3.5977	4.0335	4.0335	2.2014	3.3359	3.3359
H7	2.5237	2.3884	2.0874	1.0789	3.4062	3.5977		1.7652	1.7652	4.1859	3.7516	3.7516
H8	3.1710	3.5810	2.1068	1.0869	2.7823	4.0335	1.7652		1.7667	3.7574	3.1637	2.6255
H9	3.1710	3.5810	2.1068	1.0869	2.7823	4.0335	1.7652	1.7667		3.7574	2.6255	3.1637
H10	2.5606	3.7981	2.1016	3.4207	1.0838	2.2014	4.1859	3.7574	3.7574		1.7598	1.7598
H11	3.1809	4.2694	2.1078	2.7875	1.0865	3.3359	3.7516	3.1637	2.6255	1.7598		1.7638
H12	3.1809	4.2694	2.1078	2.7875	1.0865	3.3359	3.7516	2.6255	3.1637	1.7598	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.804	C1	N3	C5	121.790
O2	C1	N3	125.188	O2	C1	H6	121.056
N3	C1	H6	113.756	N3	C4	H7	109.201
N3	C4	H8	110.271	N3	C4	H9	110.271
N3	C5	H10	110.288	N3	C5	H11	110.625
N3	C5	H12	110.625	C4	N3	C5	117.406
H7	C4	H8	109.177	H7	C4	H9	109.177
H8	C4	H9	108.721	H10	C5	H11	108.354
H10	C5	H12	108.354	H11	C5	H12	108.521

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HF/CEP-121G

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	0.146
2	O	-0.386
3	N	-0.239
4	C	-0.343
5	C	-0.317
6	H	0.110
7	H	0.224
8	H	0.158
9	H	0.158
10	H	0.157
11	H	0.166
12	H	0.166

	x	y	z	Total
	0.533	4.898	0.000	4.927
CHELPG
AIM
ESP

	x	y	z
x	6.032	-0.155	0.000
y	-0.155	7.600	0.000
z	0.000	0.000	4.573

<r²>	104.795
(<r²>)^1/2	10.237

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)