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	hartrees
Energy at 0K	-248.417336
Energy at 298.15K	-248.425774
HF Energy	-248.417336
Nuclear repulsion energy	182.486412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3044	0.70
2	A'	3140	3007	14.20
3	A'	3035	2907	52.90
4	A'	3026	2898	45.84
5	A'	2946	2822	89.25
6	A'	1826	1749	407.48
7	A'	1544	1479	27.69
8	A'	1500	1436	15.64
9	A'	1460	1398	3.14
10	A'	1441	1380	44.19
11	A'	1420	1360	11.51
12	A'	1413	1353	44.05
13	A'	1308	1253	30.39
14	A'	1105	1058	104.13
15	A'	1081	1035	1.57
16	A'	891	854	1.90
17	A'	668	640	7.04
18	A'	380	364	1.50
19	A'	321	308	12.26
20	A"	3095	2964	15.45
21	A"	3085	2954	43.78
22	A"	1492	1429	13.32
23	A"	1469	1407	3.64
24	A"	1178	1128	1.96
25	A"	1128	1081	0.07
26	A"	1029	986	0.20
27	A"	344	329	13.78
28	A"	231	222	1.22
29	A"	183	176	0.13
30	A"	138	132	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.691	-0.820	0.000
O2	0.202	-1.926	0.000
N3	0.000	0.348	0.000
C4	-1.441	0.329	0.000
C5	0.664	1.621	0.000
H6	1.784	-0.644	0.000
H7	-1.756	-0.713	0.000
H8	-1.838	0.832	0.888
H9	-1.838	0.832	-0.888
H10	1.745	1.468	0.000
H11	0.399	2.208	-0.887
H12	0.399	2.208	0.887

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2096	1.3571	2.4216	2.4411	1.1073	2.4494	3.1484	3.1484	2.5184	3.1685	3.1685
O2	1.2096		2.2834	2.7904	3.5774	2.0365	2.3037	3.5440	3.5440	3.7279	4.2330	4.2330
N3	1.3571	2.2834		1.4409	1.4358	2.0413	2.0519	2.0976	2.0976	2.0730	2.0988	2.0988
C4	2.4216	2.7904	1.4409		2.4698	3.3685	1.0889	1.0949	1.0949	3.3829	2.7754	2.7754
C5	2.4411	3.5774	1.4358	2.4698		2.5267	3.3625	2.7695	2.7695	1.0915	1.0957	1.0957
H6	1.1073	2.0365	2.0413	3.3685	2.5267		3.5410	4.0106	4.0106	2.1116	3.2919	3.2919
H7	2.4494	2.3037	2.0519	1.0889	3.3625	3.5410		1.7841	1.7841	4.1245	3.7371	3.7371
H8	3.1484	3.5440	2.0976	1.0949	2.7695	4.0106	1.7841		1.7754	3.7452	3.1695	2.6264
H9	3.1484	3.5440	2.0976	1.0949	2.7695	4.0106	1.7841	1.7754		3.7452	2.6264	3.1695
H10	2.5184	3.7279	2.0730	3.3829	1.0915	2.1116	4.1245	3.7452	3.7452		1.7733	1.7733
H11	3.1685	4.2330	2.0988	2.7754	1.0957	3.2919	3.7371	3.1695	2.6264	1.7733		1.7730
H12	3.1685	4.2330	2.0988	2.7754	1.0957	3.2919	3.7371	2.6264	3.1695	1.7733	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.851	C1	N3	C5	121.841
O2	C1	N3	125.561	O2	C1	H6	122.981
N3	C1	H6	111.458	N3	C4	H7	107.592
N3	C4	H8	110.886	N3	C4	H9	110.886
N3	C5	H10	109.459	N3	C5	H11	111.299
N3	C5	H12	111.299	C4	N3	C5	118.308
H7	C4	H8	109.564	H7	C4	H9	109.564
H8	C4	H9	108.338	H10	C5	H11	108.337
H10	C5	H12	108.337	H11	C5	H12	108.013

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B1B95/6-31G(2df,p)

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	0.184
2	O	-0.357
3	N	-0.091
4	C	-0.346
5	C	-0.337
6	H	0.078
7	H	0.180
8	H	0.133
9	H	0.133
10	H	0.146
11	H	0.138
12	H	0.138

	x	y	z	Total
	0.142	3.704	0.000	3.706
CHELPG
AIM
ESP

	x	y	z
x	6.911	-0.227	0.000
y	-0.227	8.023	0.000
z	0.000	0.000	4.747

<r²>	122.485
(<r²>)^1/2	11.067

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)