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	hartrees
Energy at 0K	-248.264474
Energy at 298.15K	-248.272820
HF Energy	-248.264474
Nuclear repulsion energy	180.717339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3051	1.88
2	A'	3048	3016	20.04
3	A'	2952	2921	64.33
4	A'	2941	2910	56.71
5	A'	2841	2811	120.81
6	A'	1738	1720	385.22
7	A'	1508	1492	18.09
8	A'	1469	1453	18.91
9	A'	1427	1412	4.96
10	A'	1393	1379	13.54
11	A'	1387	1372	14.45
12	A'	1368	1354	59.95
13	A'	1254	1241	27.23
14	A'	1067	1056	105.24
15	A'	1052	1041	4.04
16	A'	863	854	1.52
17	A'	647	640	6.86
18	A'	382	379	1.55
19	A'	314	310	10.87
20	A"	3002	2971	27.76
21	A"	2988	2957	58.19
22	A"	1467	1452	18.14
23	A"	1445	1430	4.20
24	A"	1143	1131	1.42
25	A"	1098	1087	0.15
26	A"	961	951	0.08
27	A"	336	332	13.98
28	A"	233	230	1.60
29	A"	183	181	0.15
30	A"	132	131	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.697	-0.829	0.000
O2	0.207	-1.950	0.000
N3	0.000	0.353	0.000
C4	-1.452	0.335	0.000
C5	0.666	1.639	0.000
H6	1.801	-0.652	0.000
H7	-1.773	-0.714	0.000
H8	-1.852	0.841	0.895
H9	-1.852	0.841	-0.895
H10	1.755	1.488	0.000
H11	0.398	2.229	-0.894
H12	0.398	2.229	0.894

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2231	1.3722	2.4450	2.4682	1.1180	2.4731	3.1767	3.1767	2.5475	3.2002	3.2002
O2	1.2231		2.3116	2.8241	3.6177	2.0555	2.3342	3.5821	3.5821	3.7704	4.2775	4.2775
N3	1.3722	2.3116		1.4525	1.4484	2.0625	2.0691	2.1143	2.1143	2.0908	2.1162	2.1162
C4	2.4450	2.8241	1.4525		2.4874	3.4002	1.0971	1.1034	1.1034	3.4088	2.7944	2.7944
C5	2.4682	3.6177	1.4484	2.4874		2.5567	3.3889	2.7889	2.7889	1.0998	1.1043	1.1043
H6	1.1180	2.0555	2.0625	3.4002	2.5567		3.5749	4.0469	4.0469	2.1407	3.3271	3.3271
H7	2.4731	2.3342	2.0691	1.0971	3.3889	3.5749		1.7964	1.7964	4.1593	3.7646	3.7646
H8	3.1767	3.5821	2.1143	1.1034	2.7889	4.0469	1.7964		1.7910	3.7727	3.1920	2.6432
H9	3.1767	3.5821	2.1143	1.1034	2.7889	4.0469	1.7964	1.7910		3.7727	2.6432	3.1920
H10	2.5475	3.7704	2.0908	3.4088	1.0998	2.1407	4.1593	3.7727	3.7727		1.7865	1.7865
H11	3.2002	4.2775	2.1162	2.7944	1.1043	3.3271	3.7646	3.1920	2.6432	1.7865		1.7879
H12	3.2002	4.2775	2.1162	2.7944	1.1043	3.3271	3.7646	2.6432	3.1920	1.7865	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.864	C1	N3	C5	122.076
O2	C1	N3	125.825	O2	C1	H6	122.746
N3	C1	H6	111.430	N3	C4	H7	107.675
N3	C4	H8	110.887	N3	C4	H9	110.887
N3	C5	H10	109.504	N3	C5	H11	111.278
N3	C5	H12	111.278	C4	N3	C5	118.060
H7	C4	H8	109.439	H7	C4	H9	109.439
H8	C4	H9	108.496	H10	C5	H11	108.291
H10	C5	H12	108.291	H11	C5	H12	108.100

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: PBEPBE/6-311G*

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	0.143
2	O	-0.331
3	N	-0.256
4	C	-0.541
5	C	-0.521
6	H	0.144
7	H	0.249
8	H	0.221
9	H	0.221
10	H	0.221
11	H	0.225
12	H	0.225

	x	y	z	Total
	0.082	3.785	0.000	3.786
CHELPG
AIM
ESP

	x	y	z
x	7.334	-0.192	0.000
y	-0.192	8.540	0.000
z	0.000	0.000	4.899

<r²>	125.075
(<r²>)^1/2	11.184

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)