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	hartrees
Energy at 0K	-248.613412
Energy at 298.15K	-248.621806
HF Energy	-248.613412
Nuclear repulsion energy	181.707999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3041	1.24
2	A'	3108	3007	14.71
3	A'	3014	2916	60.86
4	A'	3005	2907	47.26
5	A'	2940	2844	82.32
6	A'	1749	1692	493.03
7	A'	1540	1490	22.24
8	A'	1505	1456	10.00
9	A'	1470	1422	7.88
10	A'	1440	1393	5.04
11	A'	1429	1383	15.67
12	A'	1411	1365	85.72
13	A'	1272	1231	33.83
14	A'	1095	1059	115.57
15	A'	1080	1045	6.21
16	A'	869	841	1.75
17	A'	659	637	7.19
18	A'	394	381	1.63
19	A'	319	309	11.40
20	A"	3056	2956	18.14
21	A"	3046	2947	46.05
22	A"	1501	1452	14.59
23	A"	1480	1432	3.58
24	A"	1177	1138	2.80
25	A"	1129	1092	0.10
26	A"	1020	987	0.08
27	A"	339	328	16.54
28	A"	233	225	0.93
29	A"	171	165	0.04
30	A"	116	113	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	-0.829	0.000
O2	0.206	-1.942	0.000
N3	0.000	0.343	0.000
C4	-1.451	0.349	0.000
C5	0.674	1.624	0.000
H6	1.781	-0.661	0.000
H7	-1.801	-0.679	0.000
H8	-1.834	0.861	0.886
H9	-1.834	0.861	-0.886
H10	1.752	1.471	0.000
H11	0.409	2.208	-0.885
H12	0.409	2.208	0.885

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2131	1.3595	2.4427	2.4528	1.1046	2.4947	3.1633	3.1633	2.5333	3.1755	3.1755
O2	1.2131		2.2941	2.8270	3.5962	2.0297	2.3714	3.5780	3.5780	3.7462	4.2478	4.2478
N3	1.3595	2.2941		1.4512	1.4473	2.0444	2.0711	2.1018	2.1018	2.0834	2.1043	2.1043
C4	2.4427	2.8270	1.4512		2.4785	3.3859	1.0857	1.0928	1.0928	3.3939	2.7749	2.7749
C5	2.4528	3.5962	1.4473	2.4785		2.5388	3.3809	2.7675	2.7675	1.0886	1.0932	1.0932
H6	1.1046	2.0297	2.0444	3.3859	2.5388		3.5820	4.0211	4.0211	2.1319	3.3009	3.3009
H7	2.4947	2.3714	2.0711	1.0857	3.3809	3.5820		1.7769	1.7769	4.1528	3.7420	3.7420
H8	3.1633	3.5780	2.1018	1.0928	2.7675	4.0211	1.7769		1.7722	3.7439	3.1598	2.6165
H9	3.1633	3.5780	2.1018	1.0928	2.7675	4.0211	1.7769	1.7722		3.7439	2.6165	3.1598
H10	2.5333	3.7462	2.0834	3.3939	1.0886	2.1319	4.1528	3.7439	3.7439		1.7694	1.7694
H11	3.1755	4.2478	2.1043	2.7749	1.0932	3.3009	3.7420	3.1598	2.6165	1.7694		1.7707
H12	3.1755	4.2478	2.1043	2.7749	1.0932	3.3009	3.7420	2.6165	3.1598	1.7694	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.668	C1	N3	C5	121.790
O2	C1	N3	126.089	O2	C1	H6	122.198
N3	C1	H6	111.713	N3	C4	H7	108.594
N3	C4	H8	110.628	N3	C4	H9	110.628
N3	C5	H10	109.670	N3	C5	H11	111.082
N3	C5	H12	111.082	C4	N3	C5	117.542
H7	C4	H8	109.304	H7	C4	H9	109.304
H8	C4	H9	108.361	H10	C5	H11	108.379
H10	C5	H12	108.379	H11	C5	H12	108.161

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.088
2	O	-0.665
3	N	0.265
4	C	-0.816
5	C	-0.765
6	H	0.486
7	H	0.340
8	H	0.232
9	H	0.232
10	H	0.291
11	H	0.244
12	H	0.244

	x	y	z	Total
	0.162	4.121	0.000	4.124
CHELPG
AIM
ESP

	x	y	z
x	8.073	-0.186	0.000
y	-0.186	9.490	0.000
z	0.000	0.000	5.903

<r²>	124.295
(<r²>)^1/2	11.149

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)