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	hartrees
Energy at 0K	-248.274183
Energy at 298.15K	-248.282544
HF Energy	-248.274183
Nuclear repulsion energy	180.708488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3046	1.40
2	A'	3044	3016	16.50
3	A'	2948	2921	59.33
4	A'	2938	2911	53.74
5	A'	2837	2811	113.22
6	A'	1733	1717	380.75
7	A'	1492	1478	19.77
8	A'	1452	1439	18.03
9	A'	1411	1398	4.17
10	A'	1382	1369	13.16
11	A'	1375	1363	18.56
12	A'	1361	1349	54.41
13	A'	1249	1237	25.12
14	A'	1062	1053	103.05
15	A'	1044	1034	4.19
16	A'	859	851	1.47
17	A'	645	640	6.69
18	A'	379	376	1.54
19	A'	313	311	11.37
20	A"	3000	2972	24.38
21	A"	2985	2958	52.05
22	A"	1450	1436	15.75
23	A"	1426	1413	4.57
24	A"	1133	1123	1.49
25	A"	1087	1077	0.18
26	A"	967	958	0.10
27	A"	339	336	13.97
28	A"	232	230	1.54
29	A"	184	182	0.16
30	A"	137	135	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	-0.829	0.000
O2	0.202	-1.948	0.000
N3	0.000	0.353	0.000
C4	-1.453	0.336	0.000
C5	0.672	1.637	0.000
H6	1.799	-0.649	0.000
H7	-1.770	-0.715	0.000
H8	-1.852	0.842	0.896
H9	-1.852	0.842	-0.896
H10	1.760	1.477	0.000
H11	0.407	2.228	-0.894
H12	0.407	2.228	0.894

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2235	1.3722	2.4453	2.4667	1.1179	2.4689	3.1765	3.1765	2.5403	3.1988	3.1988
O2	1.2235		2.3104	2.8211	3.6164	2.0594	2.3258	3.5788	3.5788	3.7637	4.2762	4.2762
N3	1.3722	2.3104		1.4536	1.4493	2.0597	2.0674	2.1148	2.1148	2.0887	2.1169	2.1169
C4	2.4453	2.8211	1.4536		2.4920	3.3988	1.0978	1.1035	1.1035	3.4104	2.8000	2.8000
C5	2.4667	3.6164	1.4493	2.4920		2.5491	3.3906	2.7939	2.7939	1.1000	1.1044	1.1044
H6	1.1179	2.0594	2.0597	3.3988	2.5491		3.5701	4.0447	4.0447	2.1267	3.3194	3.3194
H7	2.4689	2.3258	2.0674	1.0978	3.3906	3.5701		1.7983	1.7983	4.1557	3.7683	3.7683
H8	3.1765	3.5788	2.1148	1.1035	2.7939	4.0447	1.7983		1.7919	3.7757	3.1982	2.6502
H9	3.1765	3.5788	2.1148	1.1035	2.7939	4.0447	1.7983	1.7919		3.7757	2.6502	3.1982
H10	2.5403	3.7637	2.0887	3.4104	1.1000	2.1267	4.1557	3.7757	3.7757		1.7878	1.7878
H11	3.1988	4.2762	2.1169	2.8000	1.1044	3.3194	3.7683	3.1982	2.6502	1.7878		1.7888
H12	3.1988	4.2762	2.1169	2.8000	1.1044	3.3194	3.7683	2.6502	3.1982	1.7878	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.818	C1	N3	C5	121.889
O2	C1	N3	125.671	O2	C1	H6	123.125
N3	C1	H6	111.205	N3	C4	H7	107.434
N3	C4	H8	110.849	N3	C4	H9	110.849
N3	C5	H10	109.267	N3	C5	H11	111.267
N3	C5	H12	111.267	C4	N3	C5	118.294
H7	C4	H8	109.560	H7	C4	H9	109.560
H8	C4	H9	108.572	H10	C5	H11	108.391
H10	C5	H12	108.391	H11	C5	H12	108.168

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	0.236
2	O	-0.334
3	N	-0.335
4	C	-0.218
5	C	-0.196
6	H	0.062
7	H	0.149
8	H	0.128
9	H	0.128
10	H	0.120
11	H	0.130
12	H	0.130

	x	y	z	Total
	0.094	3.786	0.000	3.787
CHELPG
AIM
ESP

	x	y	z
x	7.466	-0.165	0.000
y	-0.165	8.645	0.000
z	0.000	0.000	4.980

<r²>	124.987
(<r²>)^1/2	11.180

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)