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	hartrees
Energy at 0K	-247.027456
Energy at 298.15K	-247.036020
HF Energy	-247.027456
Nuclear repulsion energy	180.927274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3031	0.37
2	A'	3136	3000	15.75
3	A'	3051	2918	39.66
4	A'	3039	2908	40.40
5	A'	2972	2843	96.14
6	A'	1746	1671	290.85
7	A'	1592	1523	12.55
8	A'	1562	1495	22.72
9	A'	1497	1432	2.84
10	A'	1466	1402	32.51
11	A'	1435	1373	17.51
12	A'	1425	1363	58.46
13	A'	1282	1226	34.23
14	A'	1113	1065	123.26
15	A'	1094	1046	6.33
16	A'	884	846	1.12
17	A'	665	637	7.00
18	A'	381	364	1.75
19	A'	336	321	13.50
20	A"	3110	2975	28.25
21	A"	3094	2960	38.08
22	A"	1563	1495	20.77
23	A"	1538	1472	7.43
24	A"	1190	1139	1.47
25	A"	1141	1092	0.18
26	A"	1057	1011	0.03
27	A"	358	343	23.03
28	A"	230	220	2.71
29	A"	212	203	0.62
30	A"	160	154	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.717	-0.805	0.000
O2	0.229	-1.939	0.000
N3	0.000	0.356	0.000
C4	-1.458	0.287	0.000
C5	0.638	1.661	0.000
H6	1.802	-0.606	0.000
H7	-1.712	-0.775	0.000
H8	-1.869	0.771	0.892
H9	-1.869	0.771	-0.892
H10	1.723	1.528	0.000
H11	0.355	2.236	-0.889
H12	0.355	2.236	0.889

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2348	1.3646	2.4335	2.4678	1.1024	2.4290	3.1571	3.1571	2.5409	3.1891	3.1891
O2	1.2348		2.3063	2.7924	3.6237	2.0616	2.2628	3.5411	3.5411	3.7757	4.2706	4.2706
N3	1.3646	2.3063		1.4591	1.4530	2.0425	2.0512	2.1120	2.1120	2.0843	2.1100	2.1100
C4	2.4335	2.7924	1.4591		2.5060	3.3793	1.0915	1.0950	1.0950	3.4144	2.8063	2.8063
C5	2.4678	3.6237	1.4530	2.5060		2.5491	3.3844	2.8057	2.8057	1.0936	1.0959	1.0959
H6	1.1024	2.0616	2.0425	3.3793	2.5491		3.5172	4.0206	4.0206	2.1361	3.3111	3.3111
H7	2.4290	2.2628	2.0512	1.0915	3.3844	3.5172		1.7914	1.7914	4.1354	3.7584	3.7584
H8	3.1571	3.5411	2.1120	1.0950	2.8057	4.0206	1.7914		1.7838	3.7779	3.2039	2.6631
H9	3.1571	3.5411	2.1120	1.0950	2.8057	4.0206	1.7914	1.7838		3.7779	2.6631	3.2039
H10	2.5409	3.7757	2.0843	3.4144	1.0936	2.1361	4.1354	3.7779	3.7779		1.7788	1.7788
H11	3.1891	4.2706	2.1100	2.8063	1.0959	3.3111	3.7584	3.2039	2.6631	1.7788		1.7787
H12	3.1891	4.2706	2.1100	2.8063	1.0959	3.3111	3.7584	2.6631	3.2039	1.7788	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	118.999	C1	N3	C5	122.253
O2	C1	N3	124.978	O2	C1	H6	123.690
N3	C1	H6	111.332	N3	C4	H7	106.169
N3	C4	H8	110.754	N3	C4	H9	110.754
N3	C5	H10	109.040	N3	C5	H11	110.965
N3	C5	H12	110.965	C4	N3	C5	118.748
H7	C4	H8	110.029	H7	C4	H9	110.029
H8	C4	H9	109.080	H10	C5	H11	108.660
H10	C5	H12	108.660	H11	C5	H12	108.490

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B1B95/3-21G

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	0.441
2	O	-0.491
3	N	-0.646
4	C	-0.425
5	C	-0.406
6	H	0.172
7	H	0.257
8	H	0.216
9	H	0.216
10	H	0.223
11	H	0.222
12	H	0.222

	x	y	z	Total
	0.136	3.804	0.000	3.806
CHELPG
AIM
ESP

	x	y	z
x	6.041	-0.252	0.000
y	-0.252	7.222	0.000
z	0.000	0.000	3.862

<r²>	124.140
(<r²>)^1/2	11.142

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)