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	hartrees
Energy at 0K	-248.475775
Energy at 298.15K	-248.484188
HF Energy	-248.475775
Nuclear repulsion energy	181.929004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3048	1.52
2	A'	3126	3010	21.12
3	A'	3027	2914	62.22
4	A'	3017	2905	53.01
5	A'	2946	2836	108.97
6	A'	1802	1734	452.90
7	A'	1555	1497	26.82
8	A'	1515	1459	17.50
9	A'	1477	1422	5.76
10	A'	1446	1392	23.76
11	A'	1439	1385	14.54
12	A'	1420	1367	64.65
13	A'	1300	1252	34.12
14	A'	1104	1063	112.77
15	A'	1087	1046	3.36
16	A'	888	855	2.26
17	A'	667	643	7.62
18	A'	392	378	1.62
19	A'	322	310	11.71
20	A"	3079	2965	28.41
21	A"	3069	2954	56.22
22	A"	1513	1457	19.47
23	A"	1491	1436	4.22
24	A"	1181	1137	1.86
25	A"	1134	1092	0.10
26	A"	1016	978	0.04
27	A"	341	329	18.31
28	A"	234	226	1.60
29	A"	176	169	0.15
30	A"	123	119	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	-0.824	0.000
O2	0.208	-1.935	0.000
N3	0.000	0.348	0.000
C4	-1.446	0.334	0.000
C5	0.664	1.627	0.000
H6	1.787	-0.655	0.000
H7	-1.774	-0.704	0.000
H8	-1.840	0.838	0.889
H9	-1.840	0.838	-0.889
H10	1.746	1.481	0.000
H11	0.398	2.212	-0.888
H12	0.398	2.212	0.888

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2118	1.3607	2.4313	2.4514	1.1080	2.4686	3.1568	3.1568	2.5345	3.1773	3.1773
O2	1.2118		2.2919	2.8076	3.5913	2.0325	2.3327	3.5602	3.5602	3.7462	4.2457	4.2457
N3	1.3607	2.2919		1.4459	1.4418	2.0492	2.0621	2.1018	2.1018	2.0818	2.1035	2.1035
C4	2.4313	2.8076	1.4459		2.4749	3.3808	1.0888	1.0956	1.0956	3.3919	2.7778	2.7778
C5	2.4514	3.5913	1.4418	2.4749		2.5437	3.3734	2.7724	2.7724	1.0919	1.0963	1.0963
H6	1.1080	2.0325	2.0492	3.3808	2.5437		3.5610	4.0221	4.0221	2.1365	3.3079	3.3079
H7	2.4686	2.3327	2.0621	1.0888	3.3734	3.5610		1.7816	1.7816	4.1431	3.7431	3.7431
H8	3.1568	3.5602	2.1018	1.0956	2.7724	4.0221	1.7816		1.7786	3.7506	3.1711	2.6263
H9	3.1568	3.5602	2.1018	1.0956	2.7724	4.0221	1.7816	1.7786		3.7506	2.6263	3.1711
H10	2.5345	3.7462	2.0818	3.3919	1.0919	2.1365	4.1431	3.7506	3.7506		1.7726	1.7726
H11	3.1773	4.2457	2.1035	2.7778	1.0963	3.3079	3.7431	3.1711	2.6263	1.7726		1.7757
H12	3.1773	4.2457	2.1035	2.7778	1.0963	3.3079	3.7431	2.6263	3.1711	1.7726	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.030	C1	N3	C5	121.996
O2	C1	N3	125.888	O2	C1	H6	122.304
N3	C1	H6	111.808	N3	C4	H7	108.063
N3	C4	H8	110.829	N3	C4	H9	110.829
N3	C5	H10	109.729	N3	C5	H11	111.211
N3	C5	H12	111.211	C4	N3	C5	117.974
H7	C4	H8	109.291	H7	C4	H9	109.291
H8	C4	H9	108.515	H10	C5	H11	108.211
H10	C5	H12	108.211	H11	C5	H12	108.164

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3PW91/6-311G*

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	0.191
2	O	-0.375
3	N	-0.310
4	C	-0.542
5	C	-0.519
6	H	0.156
7	H	0.262
8	H	0.226
9	H	0.226
10	H	0.227
11	H	0.229
12	H	0.229

	x	y	z	Total
	0.169	3.917	0.000	3.921
CHELPG
AIM
ESP

	x	y	z
x	6.871	-0.186	0.000
y	-0.186	8.075	0.000
z	0.000	0.000	4.732

<r²>	123.556
(<r²>)^1/2	11.116

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)