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	hartrees
Energy at 0K	-248.466270
Energy at 298.15K	-248.474661
HF Energy	-248.466270
Nuclear repulsion energy	181.884031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3040	0.59
2	A'	3160	3008	15.35
3	A'	3054	2907	58.98
4	A'	3046	2899	54.28
5	A'	3003	2858	84.88
6	A'	1801	1715	532.20
7	A'	1554	1479	37.89
8	A'	1511	1438	15.29
9	A'	1476	1405	5.11
10	A'	1455	1385	42.55
11	A'	1440	1371	15.08
12	A'	1427	1359	44.96
13	A'	1309	1246	30.53
14	A'	1112	1059	108.85
15	A'	1089	1037	3.58
16	A'	894	850	1.80
17	A'	668	636	7.50
18	A'	393	374	1.79
19	A'	319	304	12.35
20	A"	3116	2966	15.63
21	A"	3107	2957	44.93
22	A"	1507	1435	21.33
23	A"	1486	1414	4.74
24	A"	1180	1123	2.66
25	A"	1131	1077	0.08
26	A"	1023	974	0.07
27	A"	340	324	19.09
28	A"	235	224	1.35
29	A"	170	162	0.09
30	A"	115	109	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.820	0.000
O2	0.206	-1.936	0.000
N3	0.000	0.346	0.000
C4	-1.446	0.334	0.000
C5	0.664	1.627	0.000
H6	1.787	-0.655	0.000
H7	-1.778	-0.703	0.000
H8	-1.835	0.841	0.889
H9	-1.835	0.841	-0.889
H10	1.746	1.480	0.000
H11	0.395	2.209	-0.888
H12	0.395	2.209	0.888

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2190	1.3575	2.4315	2.4468	1.1051	2.4752	3.1542	3.1542	2.5288	3.1706	3.1706
O2	1.2190		2.2921	2.8074	3.5925	2.0358	2.3355	3.5593	3.5593	3.7477	4.2437	4.2437
N3	1.3575	2.2921		1.4456	1.4423	2.0487	2.0647	2.0985	2.0985	2.0818	2.1010	2.1010
C4	2.4315	2.8074	1.4456		2.4743	3.3808	1.0894	1.0953	1.0953	3.3912	2.7734	2.7734
C5	2.4468	3.5925	1.4423	2.4743		2.5430	3.3754	2.7671	2.7671	1.0918	1.0958	1.0958
H6	1.1051	2.0358	2.0487	3.3808	2.5430		3.5655	4.0188	4.0188	2.1352	3.3059	3.3059
H7	2.4752	2.3355	2.0647	1.0894	3.3754	3.5655		1.7828	1.7828	4.1456	3.7406	3.7406
H8	3.1542	3.5593	2.0985	1.0953	2.7671	4.0188	1.7828		1.7789	3.7452	3.1634	2.6165
H9	3.1542	3.5593	2.0985	1.0953	2.7671	4.0188	1.7828	1.7789		3.7452	2.6165	3.1634
H10	2.5288	3.7477	2.0818	3.3912	1.0918	2.1352	4.1456	3.7452	3.7452		1.7738	1.7738
H11	3.1706	4.2437	2.1010	2.7734	1.0958	3.3059	3.7406	3.1634	2.6165	1.7738		1.7767
H12	3.1706	4.2437	2.1010	2.7734	1.0958	3.3059	3.7406	2.6165	3.1634	1.7738	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.288	C1	N3	C5	121.798
O2	C1	N3	125.568	O2	C1	H6	122.242
N3	C1	H6	112.190	N3	C4	H7	108.248
N3	C4	H8	110.600	N3	C4	H9	110.600
N3	C5	H10	109.698	N3	C5	H11	111.006
N3	C5	H12	111.006	C4	N3	C5	117.913
H7	C4	H8	109.386	H7	C4	H9	109.386
H8	C4	H9	108.603	H10	C5	H11	108.360
H10	C5	H12	108.360	H11	C5	H12	108.329

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: mPW1PW91/6-31+G**

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	0.217
2	O	-0.503
3	N	-0.044
4	C	-0.399
5	C	-0.426
6	H	0.111
7	H	0.214
8	H	0.164
9	H	0.164
10	H	0.162
11	H	0.170
12	H	0.170

	x	y	z	Total
	0.203	4.258	0.000	4.263
CHELPG
AIM
ESP

	x	y	z
x	7.167	-0.240	0.000
y	-0.240	8.809	0.000
z	0.000	0.000	5.231

<r²>	123.784
(<r²>)^1/2	11.126

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)