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	hartrees
Energy at 0K	-248.374460
Energy at 298.15K
HF Energy	-248.374460
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3568	17.81
2	A	3509	3440	14.16
3	A	3101	3041	22.00
4	A	3079	3019	35.28
5	A	3017	2958	26.20
6	A	3008	2949	29.52
7	A	2975	2916	24.43
8	A	1761	1726	239.71
9	A	1616	1584	83.43
10	A	1506	1477	7.53
11	A	1496	1467	6.23
12	A	1468	1439	4.02
13	A	1408	1380	4.93
14	A	1380	1353	54.16
15	A	1280	1255	22.39
16	A	1268	1244	87.18
17	A	1112	1090	3.28
18	A	1087	1065	0.47
19	A	1046	1025	4.30
20	A	995	975	2.29
21	A	807	791	9.97
22	A	773	758	4.97
23	A	644	631	6.76
24	A	592	580	16.65
25	A	491	481	7.08
26	A	430	421	2.52
27	A	261	256	222.83
28	A	258	253	13.12
29	A	205	201	0.70
30	A	25i	25i	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.971	0.038	-0.162
C2	-0.696	-0.724	0.208
C3	0.563	0.139	0.042
O4	0.551	1.366	0.081
N5	1.724	-0.575	-0.164
H6	-2.862	-0.571	0.046
H7	-2.034	0.972	0.410
H8	-1.973	0.302	-1.229
H9	-0.601	-1.647	-0.386
H10	-0.738	-1.039	1.265
H11	1.759	-1.577	-0.020
H12	2.599	-0.064	-0.113

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5312	2.5447	2.8607	3.7459	1.0990	1.0967	1.0988	2.1838	2.1723	4.0672	4.5713
C2	1.5312		1.5350	2.4367	2.4528	2.1781	2.1694	2.1792	1.1020	1.1041	2.6086	3.3751
C3	2.5447	1.5350		1.2283	1.3780	3.4983	2.7523	2.8418	2.1741	2.1394	2.0919	2.0512
O4	2.8607	2.4367	1.2283		2.2814	3.9244	2.6352	3.0364	3.2596	2.9746	3.1830	2.5054
N5	3.7459	2.4528	1.3780	2.2814		4.5913	4.1042	3.9464	2.5698	2.8846	1.0128	1.0141
H6	1.0990	2.1781	3.4983	3.9244	4.5913		1.7878	1.7827	2.5420	2.4936	4.7300	5.4867
H7	1.0967	2.1694	2.7523	2.6352	4.1042	1.7878		1.7714	3.0897	2.5406	4.5897	4.7757
H8	1.0988	2.1792	2.8418	3.0364	3.9464	1.7827	1.7714		2.5288	3.0895	4.3496	4.7204
H9	2.1838	1.1020	2.1741	3.2596	2.5698	2.5420	3.0897	2.5288		1.7648	2.3886	3.5800
H10	2.1723	1.1041	2.1394	2.9746	2.8846	2.4936	2.5406	3.0895	1.7648		2.8595	3.7395
H11	4.0672	2.6086	2.0919	3.1830	1.0128	4.7300	4.5897	4.3496	2.3886	2.8595		1.7328
H12	4.5713	3.3751	2.0512	2.5054	1.0141	5.4867	4.7757	4.7204	3.5800	3.7395	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.670	H1	N3	C5	147.245
H2	N3	C5	113.598	N3	C5	O4	26.748
N3	C5	C8	18.258	O4	C5	C8	41.143
C5	C8	H6	95.286	C5	C8	H7	78.013
C5	C8	C12	8.971	H6	C8	H7	60.296
H6	C8	C12	103.317	H7	C8	C12	79.048
C8	C12	H9	31.177	C8	C12	H10	39.880
C8	C12	H11	70.380	H9	C12	H10	27.928
H9	C12	H11	40.387	H10	C12	H11	40.409

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B97D3/6-31G*

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	-0.448
2	C	-0.372
3	C	0.573
4	O	-0.484
5	N	-0.730
6	H	0.143
7	H	0.179
8	H	0.159
9	H	0.148
10	H	0.169
11	H	0.328
12	H	0.335

	x	y	z	Total
	0.931	-3.373	0.361	3.518
CHELPG
AIM
ESP

	x	y	z
x	7.364	-0.334	-0.196
y	-0.334	6.671	0.031
z	-0.196	0.031	4.451

<r²>	128.975
(<r²>)^1/2	11.357

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)