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	hartrees
Energy at 0K	-248.341248
Energy at 298.15K	-248.349744
HF Energy	-248.341248
Nuclear repulsion energy	180.438930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3053	0.55
2	A'	3154	3020	18.21
3	A'	3047	2918	41.95
4	A'	3037	2909	53.78
5	A'	3026	2898	93.78
6	A'	1725	1652	363.45
7	A'	1574	1507	15.05
8	A'	1543	1477	16.00
9	A'	1502	1438	5.82
10	A'	1476	1414	22.41
11	A'	1444	1383	59.58
12	A'	1437	1376	21.15
13	A'	1293	1238	29.00
14	A'	1123	1075	106.48
15	A'	1102	1055	4.18
16	A'	886	849	1.30
17	A'	665	637	7.59
18	A'	399	383	1.90
19	A'	321	307	13.45
20	A"	3112	2981	27.33
21	A"	3103	2972	45.25
22	A"	1544	1479	23.90
23	A"	1521	1457	6.97
24	A"	1199	1148	2.01
25	A"	1147	1098	0.11
26	A"	1026	982	0.01
27	A"	361	346	28.78
28	A"	243	232	0.76
29	A"	178	171	0.01
30	A"	144	138	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.709	-0.814	0.000
O2	0.214	-1.956	0.000
N3	0.000	0.353	0.000
C4	-1.456	0.321	0.000
C5	0.657	1.649	0.000
H6	1.798	-0.650	0.000
H7	-1.768	-0.725	0.000
H8	-1.855	0.821	0.891
H9	-1.855	0.821	-0.891
H10	1.742	1.511	0.000
H11	0.382	2.229	-0.890
H12	0.382	2.229	0.890

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2445	1.3656	2.4453	2.4634	1.1013	2.4791	3.1694	3.1694	2.5440	3.1875	3.1875
O2	1.2445		2.3185	2.8240	3.6317	2.0532	2.3333	3.5759	3.5759	3.7885	4.2818	4.2818
N3	1.3656	2.3185		1.4567	1.4532	2.0589	2.0705	2.1108	2.1108	2.0920	2.1115	2.1115
C4	2.4453	2.8240	1.4567		2.4961	3.3964	1.0913	1.0968	1.0968	3.4128	2.7949	2.7949
C5	2.4634	3.6317	1.4532	2.4961		2.5661	3.3935	2.7915	2.7915	1.0937	1.0973	1.0973
H6	1.1013	2.0532	2.0589	3.3964	2.5661		3.5672	4.0381	4.0381	2.1613	3.3295	3.3295
H7	2.4791	2.3333	2.0705	1.0913	3.3935	3.5672		1.7862	1.7862	4.1617	3.7602	3.7602
H8	3.1694	3.5759	2.1108	1.0968	2.7915	4.0381	1.7862		1.7820	3.7700	3.1873	2.6436
H9	3.1694	3.5759	2.1108	1.0968	2.7915	4.0381	1.7862	1.7820		3.7700	2.6436	3.1873
H10	2.5440	3.7885	2.0920	3.4128	1.0937	2.1613	4.1617	3.7700	3.7700		1.7770	1.7770
H11	3.1875	4.2818	2.1115	2.7949	1.0973	3.3295	3.7602	3.1873	2.6436	1.7770		1.7790
H12	3.1875	4.2818	2.1115	2.7949	1.0973	3.3295	3.7602	2.6436	3.1873	1.7770	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.054	C1	N3	C5	121.808
O2	C1	N3	125.248	O2	C1	H6	122.038
N3	C1	H6	112.714	N3	C4	H7	107.839
N3	C4	H8	110.720	N3	C4	H9	110.720
N3	C5	H10	109.649	N3	C5	H11	110.995
N3	C5	H12	110.995	C4	N3	C5	118.138
H7	C4	H8	109.444	H7	C4	H9	109.444
H8	C4	H9	108.658	H10	C5	H11	108.402
H10	C5	H12	108.402	H11	C5	H12	108.318

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3PW91/6-31G

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	0.349
2	O	-0.466
3	N	-0.520
4	C	-0.313
5	C	-0.301
6	H	0.134
7	H	0.224
8	H	0.175
9	H	0.175
10	H	0.182
11	H	0.181
12	H	0.181

	x	y	z	Total
	0.150	4.324	0.000	4.326
CHELPG
AIM
ESP

	x	y	z
x	6.351	-0.240	0.000
y	-0.240	7.866	0.000
z	0.000	0.000	4.203

<r²>	125.117
(<r²>)^1/2	11.186

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)