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	hartrees
Energy at 0K	-248.463131
Energy at 298.15K	-248.471546
HF Energy	-248.463131
Nuclear repulsion energy	182.328185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3041	0.88
2	A'	3132	3007	17.84
3	A'	3031	2910	58.50
4	A'	3022	2902	49.60
5	A'	2946	2829	101.58
6	A'	1809	1737	456.88
7	A'	1543	1481	32.99
8	A'	1500	1440	17.02
9	A'	1460	1402	3.64
10	A'	1439	1382	40.80
11	A'	1423	1366	11.77
12	A'	1412	1355	51.88
13	A'	1303	1251	31.96
14	A'	1101	1057	109.57
15	A'	1079	1036	3.16
16	A'	888	853	2.24
17	A'	667	640	7.62
18	A'	382	367	1.52
19	A'	323	310	12.00
20	A"	3086	2963	20.73
21	A"	3076	2953	56.04
22	A"	1496	1436	16.45
23	A"	1473	1414	4.81
24	A"	1170	1123	2.24
25	A"	1123	1078	0.11
26	A"	1022	981	0.04
27	A"	344	330	17.46
28	A"	229	220	1.63
29	A"	176	169	0.18
30	A"	126	121	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.690	-0.822	0.000
O2	0.202	-1.929	0.000
N3	0.000	0.348	0.000
C4	-1.443	0.332	0.000
C5	0.668	1.623	0.000
H6	1.783	-0.651	0.000
H7	-1.765	-0.706	0.000
H8	-1.837	0.835	0.888
H9	-1.837	0.835	-0.888
H10	1.747	1.467	0.000
H11	0.404	2.207	-0.887
H12	0.404	2.207	0.887

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2099	1.3579	2.4253	2.4445	1.1060	2.4573	3.1492	3.1492	2.5206	3.1691	3.1691
O2	1.2099		2.2856	2.7962	3.5819	2.0329	2.3155	3.5474	3.5474	3.7304	4.2350	4.2350
N3	1.3579	2.2856		1.4433	1.4391	2.0431	2.0557	2.0975	2.0975	2.0743	2.0994	2.0994
C4	2.4253	2.7962	1.4433		2.4741	3.3722	1.0874	1.0937	1.0937	3.3856	2.7776	2.7776
C5	2.4445	3.5819	1.4391	2.4741		2.5319	3.3677	2.7714	2.7714	1.0901	1.0943	1.0943
H6	1.1060	2.0329	2.0431	3.3722	2.5319		3.5477	4.0119	4.0119	2.1175	3.2945	3.2945
H7	2.4573	2.3155	2.0557	1.0874	3.3677	3.5477		1.7805	1.7805	4.1294	3.7391	3.7391
H8	3.1492	3.5474	2.0975	1.0937	2.7714	4.0119	1.7805		1.7759	3.7453	3.1708	2.6277
H9	3.1492	3.5474	2.0975	1.0937	2.7714	4.0119	1.7805	1.7759		3.7453	2.6277	3.1708
H10	2.5206	3.7304	2.0743	3.3856	1.0901	2.1175	4.1294	3.7453	3.7453		1.7711	1.7711
H11	3.1691	4.2350	2.0994	2.7776	1.0943	3.2945	3.7391	3.1708	2.6277	1.7711		1.7733
H12	3.1691	4.2350	2.0994	2.7776	1.0943	3.2945	3.7391	2.6277	3.1708	1.7711	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.918	C1	N3	C5	121.819
O2	C1	N3	125.673	O2	C1	H6	122.696
N3	C1	H6	111.631	N3	C4	H7	107.813
N3	C4	H8	110.780	N3	C4	H9	110.780
N3	C5	H10	109.420	N3	C5	H11	111.200
N3	C5	H12	111.200	C4	N3	C5	118.262
H7	C4	H8	109.444	H7	C4	H9	109.444
H8	C4	H9	108.562	H10	C5	H11	108.344
H10	C5	H12	108.344	H11	C5	H12	108.243

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B1B95/6-311G**

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	0.277
2	O	-0.371
3	N	-0.370
4	C	-0.213
5	C	-0.188
6	H	0.068
7	H	0.157
8	H	0.128
9	H	0.128
10	H	0.121
11	H	0.131
12	H	0.131

	x	y	z	Total
	0.184	3.880	0.000	3.884
CHELPG
AIM
ESP

	x	y	z
x	6.995	-0.162	0.000
y	-0.162	8.161	0.000
z	0.000	0.000	4.814

<r²>	122.990
(<r²>)^1/2	11.090

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)