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	hartrees
Energy at 0K	-248.436451
Energy at 298.15K	-248.444826
HF Energy	-248.436451
Nuclear repulsion energy	181.520663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3049	0.74
2	A'	3141	3016	15.74
3	A'	3036	2915	60.50
4	A'	3027	2907	55.09
5	A'	2979	2860	87.93
6	A'	1785	1714	516.84
7	A'	1543	1482	32.46
8	A'	1502	1442	15.19
9	A'	1467	1409	5.57
10	A'	1443	1385	35.33
11	A'	1432	1375	16.74
12	A'	1417	1361	48.51
13	A'	1295	1243	29.95
14	A'	1104	1059	109.27
15	A'	1082	1039	3.46
16	A'	885	850	1.64
17	A'	663	636	7.30
18	A'	391	376	1.81
19	A'	317	304	12.16
20	A"	3097	2973	17.26
21	A"	3087	2963	44.99
22	A"	1500	1440	20.50
23	A"	1478	1419	4.59
24	A"	1172	1126	2.54
25	A"	1125	1080	0.08
26	A"	1013	973	0.11
27	A"	339	325	18.54
28	A"	235	226	1.31
29	A"	171	164	0.08
30	A"	117	112	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.823	0.000
O2	0.204	-1.941	0.000
N3	0.000	0.347	0.000
C4	-1.448	0.337	0.000
C5	0.668	1.629	0.000
H6	1.789	-0.657	0.000
H7	-1.783	-0.701	0.000
H8	-1.838	0.845	0.891
H9	-1.838	0.845	-0.891
H10	1.751	1.480	0.000
H11	0.399	2.213	-0.890
H12	0.399	2.213	0.890

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2215	1.3606	2.4369	2.4515	1.1070	2.4804	3.1607	3.1607	2.5329	3.1767	3.1767
O2	1.2215		2.2975	2.8147	3.6000	2.0400	2.3421	3.5676	3.5676	3.7543	4.2525	4.2525
N3	1.3606	2.2975		1.4484	1.4451	2.0520	2.0680	2.1023	2.1023	2.0852	2.1049	2.1049
C4	2.4369	2.8147	1.4484		2.4791	3.3871	1.0909	1.0969	1.0969	3.3971	2.7789	2.7789
C5	2.4515	3.6000	1.4451	2.4791		2.5464	3.3812	2.7724	2.7724	1.0934	1.0974	1.0974
H6	1.1070	2.0400	2.0520	3.3871	2.5464		3.5723	4.0260	4.0260	2.1372	3.3106	3.3106
H7	2.4804	2.3421	2.0680	1.0909	3.3812	3.5723		1.7853	1.7853	4.1523	3.7473	3.7473
H8	3.1607	3.5676	2.1023	1.0969	2.7724	4.0260	1.7853		1.7814	3.7518	3.1694	2.6221
H9	3.1607	3.5676	2.1023	1.0969	2.7724	4.0260	1.7853	1.7814		3.7518	2.6221	3.1694
H10	2.5329	3.7543	2.0852	3.3971	1.0934	2.1372	4.1523	3.7518	3.7518		1.7764	1.7764
H11	3.1767	4.2525	2.1049	2.7789	1.0974	3.3106	3.7473	3.1694	2.6221	1.7764		1.7792
H12	3.1767	4.2525	2.1049	2.7789	1.0974	3.3106	3.7473	2.6221	3.1694	1.7764	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.316	C1	N3	C5	121.769
O2	C1	N3	125.610	O2	C1	H6	122.272
N3	C1	H6	112.118	N3	C4	H7	108.235
N3	C4	H8	110.610	N3	C4	H9	110.610
N3	C5	H10	109.681	N3	C5	H11	111.026
N3	C5	H12	111.026	C4	N3	C5	117.914
H7	C4	H8	109.387	H7	C4	H9	109.387
H8	C4	H9	108.595	H10	C5	H11	108.355
H10	C5	H12	108.355	H11	C5	H12	108.314

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3PW91/6-31+G**

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	0.220
2	O	-0.498
3	N	-0.047
4	C	-0.387
5	C	-0.412
6	H	0.106
7	H	0.210
8	H	0.160
9	H	0.160
10	H	0.159
11	H	0.165
12	H	0.165

	x	y	z	Total
	0.184	4.249	0.000	4.253
CHELPG
AIM
ESP

	x	y	z
x	7.237	-0.242	0.000
y	-0.242	8.905	0.000
z	0.000	0.000	5.254

<r²>	124.213
(<r²>)^1/2	11.145

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)