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	hartrees
Energy at 0K	-248.318100
Energy at 298.15K	-248.310940
HF Energy	-248.512248
Nuclear repulsion energy	181.187334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3052	1.09
2	A'	3133	3008	18.53
3	A'	3037	2916	57.58
4	A'	3026	2906	47.88
5	A'	2963	2845	99.05
6	A'	1804	1732	396.80
7	A'	1566	1503	14.56
8	A'	1532	1472	15.37
9	A'	1493	1434	8.02
10	A'	1457	1399	7.98
11	A'	1452	1394	14.28
12	A'	1431	1374	83.54
13	A'	1292	1241	38.77
14	A'	1108	1064	116.39
15	A'	1094	1051	2.88
16	A'	882	847	1.62
17	A'	663	637	7.54
18	A'	394	379	1.59
19	A'	323	310	11.79
20	A"	3084	2961	27.91
21	A"	3073	2951	48.63
22	A"	1528	1467	14.01
23	A"	1505	1446	3.83
24	A"	1190	1142	2.22
25	A"	1142	1096	0.04
26	A"	1020	979	0.52
27	A"	336	323	16.81
28	A"	233	223	1.73
29	A"	179	172	0.21
30	A"	122	117	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	-0.826	0.000
O2	0.210	-1.944	0.000
N3	0.000	0.349	0.000
C4	-1.453	0.333	0.000
C5	0.665	1.636	0.000
H6	1.792	-0.653	0.000
H7	-1.777	-0.709	0.000
H8	-1.847	0.839	0.891
H9	-1.847	0.839	-0.891
H10	1.749	1.490	0.000
H11	0.394	2.221	-0.889
H12	0.394	2.221	0.889

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2197	1.3661	2.4426	2.4617	1.1082	2.4774	3.1685	3.1685	2.5425	3.1883	3.1883
O2	1.2197		2.3020	2.8188	3.6082	2.0419	2.3394	3.5733	3.5733	3.7621	4.2625	4.2625
N3	1.3661	2.3020		1.4529	1.4485	2.0535	2.0678	2.1080	2.1080	2.0880	2.1098	2.1098
C4	2.4426	2.8188	1.4529		2.4865	3.3916	1.0906	1.0978	1.0978	3.4043	2.7872	2.7872
C5	2.4617	3.6082	1.4485	2.4865		2.5516	3.3851	2.7810	2.7810	1.0939	1.0985	1.0985
H6	1.1082	2.0419	2.0535	3.3916	2.5516		3.5697	4.0327	4.0327	2.1429	3.3177	3.3177
H7	2.4774	2.3394	2.0678	1.0906	3.3851	3.5697		1.7875	1.7875	4.1549	3.7534	3.7534
H8	3.1685	3.5733	2.1080	1.0978	2.7810	4.0327	1.7875		1.7812	3.7607	3.1776	2.6323
H9	3.1685	3.5733	2.1080	1.0978	2.7810	4.0327	1.7875	1.7812		3.7607	2.6323	3.1776
H10	2.5425	3.7621	2.0880	3.4043	1.0939	2.1429	4.1549	3.7607	3.7607		1.7781	1.7781
H11	3.1883	4.2625	2.1098	2.7872	1.0985	3.3177	3.7534	3.1776	2.6323	1.7781		1.7786
H12	3.1883	4.2625	2.1098	2.7872	1.0985	3.3177	3.7534	2.6323	3.1776	1.7781	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.065	C1	N3	C5	121.949
O2	C1	N3	125.718	O2	C1	H6	122.514
N3	C1	H6	111.768	N3	C4	H7	107.931
N3	C4	H8	110.691	N3	C4	H9	110.691
N3	C5	H10	109.623	N3	C5	H11	111.113
N3	C5	H12	111.113	C4	N3	C5	117.986
H7	C4	H8	109.547	H7	C4	H9	109.547
H8	C4	H9	108.421	H10	C5	H11	108.396
H10	C5	H12	108.396	H11	C5	H12	108.115

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: G3B3

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	0.350
2	O	-0.468
3	N	-0.347
4	C	-0.322
5	C	-0.313
6	H	0.099
7	H	0.204
8	H	0.155
9	H	0.155
10	H	0.167
11	H	0.160
12	H	0.160

	x	y	z	Total
	0.130	3.826	0.000	3.828
CHELPG
AIM
ESP

<r²>	124.271
(<r²>)^1/2	11.148

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)