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	hartrees
Energy at 0K	-248.430425
Energy at 298.15K	-248.438823
HF Energy	-248.430425
Nuclear repulsion energy	181.950230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3047	0.84
2	A'	3147	3015	14.23
3	A'	3037	2909	65.23
4	A'	3030	2902	45.30
5	A'	2968	2843	82.41
6	A'	1779	1704	510.13
7	A'	1527	1463	42.00
8	A'	1475	1413	13.27
9	A'	1437	1377	2.71
10	A'	1429	1368	41.59
11	A'	1407	1348	16.83
12	A'	1398	1339	30.83
13	A'	1301	1246	25.68
14	A'	1097	1051	103.15
15	A'	1071	1026	2.86
16	A'	888	851	1.87
17	A'	663	635	7.52
18	A'	385	369	1.61
19	A'	320	307	12.15
20	A"	3098	2968	10.85
21	A"	3091	2960	50.30
22	A"	1469	1407	15.60
23	A"	1447	1386	4.11
24	A"	1160	1111	2.56
25	A"	1113	1066	0.11
26	A"	1012	969	0.13
27	A"	344	329	15.88
28	A"	231	222	1.02
29	A"	172	165	0.06
30	A"	121	116	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	-0.820	0.000
O2	0.200	-1.934	0.000
N3	0.000	0.347	0.000
C4	-1.444	0.336	0.000
C5	0.668	1.623	0.000
H6	1.789	-0.655	0.000
H7	-1.775	-0.705	0.000
H8	-1.834	0.845	0.892
H9	-1.834	0.845	-0.892
H10	1.752	1.466	0.000
H11	0.401	2.209	-0.891
H12	0.401	2.209	0.891

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2181	1.3571	2.4288	2.4430	1.1094	2.4699	3.1543	3.1543	2.5199	3.1704	3.1704
O2	1.2181		2.2904	2.8030	3.5879	2.0404	2.3266	3.5580	3.5580	3.7379	4.2424	4.2424
N3	1.3571	2.2904		1.4439	1.4401	2.0505	2.0634	2.0991	2.0991	2.0788	2.1020	2.1020
C4	2.4288	2.8030	1.4439		2.4733	3.3813	1.0923	1.0985	1.0985	3.3897	2.7752	2.7752
C5	2.4430	3.5879	1.4401	2.4733		2.5382	3.3747	2.7677	2.7677	1.0949	1.0991	1.0991
H6	1.1094	2.0404	2.0505	3.3813	2.5382		3.5646	4.0213	4.0213	2.1210	3.3044	3.3044
H7	2.4699	2.3266	2.0634	1.0923	3.3747	3.5646		1.7894	1.7894	4.1416	3.7436	3.7436
H8	3.1543	3.5580	2.0991	1.0985	2.7677	4.0213	1.7894		1.7834	3.7468	3.1666	2.6174
H9	3.1543	3.5580	2.0991	1.0985	2.7677	4.0213	1.7894	1.7834		3.7468	2.6174	3.1666
H10	2.5199	3.7379	2.0788	3.3897	1.0949	2.1210	4.1416	3.7468	3.7468		1.7807	1.7807
H11	3.1704	4.2424	2.1020	2.7752	1.0991	3.3044	3.7436	3.1666	2.6174	1.7807		1.7813
H12	3.1704	4.2424	2.1020	2.7752	1.0991	3.3044	3.7436	2.6174	3.1666	1.7807	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.219	C1	N3	C5	121.683
O2	C1	N3	125.509	O2	C1	H6	122.409
N3	C1	H6	112.082	N3	C4	H7	108.098
N3	C4	H8	110.572	N3	C4	H9	110.572
N3	C5	H10	109.425	N3	C5	H11	111.038
N3	C5	H12	111.038	C4	N3	C5	118.098
H7	C4	H8	109.527	H7	C4	H9	109.527
H8	C4	H9	108.533	H10	C5	H11	108.506
H10	C5	H12	108.506	H11	C5	H12	108.254

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.550
2	O	-0.505
3	N	-0.009
4	C	0.911
5	C	0.925
6	H	-0.423
7	H	-0.380
8	H	-0.178
9	H	-0.178
10	H	-0.367
11	H	-0.173
12	H	-0.173

	x	y	z	Total
	0.175	4.091	0.000	4.095
CHELPG
AIM
ESP

	x	y	z
x	8.028	-0.191	0.000
y	-0.191	9.463	0.000
z	0.000	0.000	5.852

<r²>	123.647
(<r²>)^1/2	11.120

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)