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	hartrees
Energy at 0K	-248.456956
Energy at 298.15K	-248.465399
HF Energy	-248.456956
Nuclear repulsion energy	182.053635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3043	0.56
2	A'	3160	3007	15.57
3	A'	3055	2907	52.45
4	A'	3045	2897	48.04
5	A'	2985	2841	94.56
6	A'	1835	1746	419.33
7	A'	1562	1486	29.02
8	A'	1520	1446	16.79
9	A'	1482	1410	4.36
10	A'	1461	1390	40.57
11	A'	1442	1372	12.60
12	A'	1434	1364	50.61
13	A'	1317	1253	33.15
14	A'	1116	1062	108.07
15	A'	1093	1040	2.11
16	A'	900	856	1.93
17	A'	673	640	7.47
18	A'	393	374	1.62
19	A'	326	310	12.83
20	A"	3117	2966	20.68
21	A"	3106	2956	44.62
22	A"	1515	1441	16.61
23	A"	1491	1419	4.33
24	A"	1185	1128	1.81
25	A"	1136	1081	0.07
26	A"	1030	980	0.36
27	A"	344	327	18.48
28	A"	234	223	1.85
29	A"	181	172	0.20
30	A"	127	121	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	-0.819	0.000
O2	0.208	-1.932	0.000
N3	0.000	0.349	0.000
C4	-1.444	0.325	0.000
C5	0.659	1.629	0.000
H6	1.789	-0.646	0.000
H7	-1.760	-0.717	0.000
H8	-1.841	0.827	0.889
H9	-1.841	0.827	-0.889
H10	1.741	1.485	0.000
H11	0.390	2.213	-0.887
H12	0.390	2.213	0.887

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2156	1.3593	2.4265	2.4482	1.1067	2.4577	3.1522	3.1522	2.5299	3.1740	3.1740
O2	1.2156		2.2904	2.7973	3.5897	2.0385	2.3126	3.5500	3.5500	3.7454	4.2432	4.2432
N3	1.3593	2.2904		1.4440	1.4400	2.0467	2.0572	2.0997	2.0997	2.0793	2.1014	2.1014
C4	2.4265	2.7973	1.4440		2.4742	3.3754	1.0892	1.0952	1.0952	3.3897	2.7775	2.7775
C5	2.4482	3.5897	1.4400	2.4742		2.5397	3.3696	2.7720	2.7720	1.0918	1.0959	1.0959
H6	1.1067	2.0385	2.0467	3.3754	2.5397		3.5493	4.0170	4.0170	2.1309	3.3040	3.3040
H7	2.4577	2.3126	2.0572	1.0892	3.3696	3.5493		1.7835	1.7835	4.1359	3.7409	3.7409
H8	3.1522	3.5500	2.0997	1.0952	2.7720	4.0170	1.7835		1.7775	3.7493	3.1708	2.6267
H9	3.1522	3.5500	2.0997	1.0952	2.7720	4.0170	1.7835	1.7775		3.7493	2.6267	3.1708
H10	2.5299	3.7454	2.0793	3.3897	1.0918	2.1309	4.1359	3.7493	3.7493		1.7731	1.7731
H11	3.1740	4.2432	2.1014	2.7775	1.0959	3.3040	3.7409	3.1708	2.6267	1.7731		1.7748
H12	3.1740	4.2432	2.1014	2.7775	1.0959	3.3040	3.7409	2.6267	3.1708	1.7731	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.874	C1	N3	C5	121.960
O2	C1	N3	125.528	O2	C1	H6	122.686
N3	C1	H6	111.786	N3	C4	H7	107.783
N3	C4	H8	110.814	N3	C4	H9	110.814
N3	C5	H10	109.654	N3	C5	H11	111.196
N3	C5	H12	111.196	C4	N3	C5	118.165
H7	C4	H8	109.467	H7	C4	H9	109.467
H8	C4	H9	108.479	H10	C5	H11	108.281
H10	C5	H12	108.281	H11	C5	H12	108.135

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: mPW1PW91/6-31G**

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	0.415
2	O	-0.492
3	N	-0.431
4	C	-0.248
5	C	-0.238
6	H	0.087
7	H	0.186
8	H	0.141
9	H	0.141
10	H	0.148
11	H	0.146
12	H	0.146

	x	y	z	Total
	0.158	3.867	0.000	3.870
CHELPG
AIM
ESP

	x	y	z
x	6.585	-0.227	0.000
y	-0.227	7.818	0.000
z	0.000	0.000	4.445

<r²>	123.032
(<r²>)^1/2	11.092

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)