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	hartrees
Energy at 0K	-248.485669
Energy at 298.15K	-248.493775
Nuclear repulsion energy	179.486010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3611	36.18
2	A	3622	3478	34.19
3	A	3154	3028	17.13
4	A	3137	3012	28.36
5	A	3080	2958	16.24
6	A	3064	2942	23.77
7	A	3041	2920	21.82
8	A	1816	1744	303.37
9	A	1617	1553	127.31
10	A	1501	1441	12.30
11	A	1491	1432	8.44
12	A	1461	1403	7.39
13	A	1416	1360	21.00
14	A	1406	1350	71.12
15	A	1287	1236	65.61
16	A	1281	1229	16.33
17	A	1126	1081	1.38
18	A	1096	1053	0.24
19	A	1070	1028	1.69
20	A	1007	967	4.11
21	A	819	786	8.76
22	A	798	766	3.98
23	A	653	627	4.57
24	A	603	579	9.80
25	A	505	485	5.24
26	A	437	419	3.46
27	A	271	260	9.45
28	A	217	208	1.24
29	A	186	179	204.99
30	A	44	42	1.46

Atom	x (Å)	y (Å)	z (Å)
H1	-2.586	-0.017	-0.112
H2	-1.772	-1.544	-0.079
N3	-1.729	-0.542	-0.106
O4	-0.510	1.349	0.061
C5	-0.557	0.137	0.030
H6	0.686	-1.146	1.168
H7	0.584	-1.598	-0.521
C8	0.678	-0.740	0.151
H9	2.833	-0.582	0.069
H10	1.990	0.378	-1.154
H11	1.998	0.918	0.516
C12	1.954	0.035	-0.119

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7308	1.0051	2.4904	2.0393	3.6900	3.5656	3.3528	5.4509	4.7097	4.7200	4.5397
H2	1.7308		1.0031	3.1588	2.0770	2.7844	2.3974	2.5885	4.7064	4.3594	4.5418	4.0466
N3	1.0051	1.0031		2.2555	1.3611	2.7960	2.5759	2.4282	4.5651	3.9720	4.0506	3.7275
O4	2.4904	3.1588	2.2555		1.2124	2.9801	3.1962	2.4040	3.8603	2.9439	2.5851	2.7977
C5	2.0393	2.0770	1.3611	1.2124		2.1185	2.1486	1.5194	3.4658	2.8193	2.7157	2.5174
H6	3.6900	2.7844	2.7960	2.9801	2.1185		1.7507	1.0954	2.4769	3.0685	2.5316	2.1587
H7	3.5656	2.3974	2.5759	3.1962	2.1486	1.7507		1.0938	2.5372	2.5069	3.0669	2.1689
C8	3.3528	2.5885	2.4282	2.4040	1.5194	1.0954	1.0938		2.1624	2.1620	2.1506	1.5170
H9	5.4509	4.7064	4.5651	3.8603	3.4658	2.4769	2.5372	2.1624		1.7685	1.7743	1.0906
H10	4.7097	4.3594	3.9720	2.9439	2.8193	3.0685	2.5069	2.1620	1.7685		1.7549	1.0904
H11	4.7200	4.5418	4.0506	2.5851	2.7157	2.5316	3.0669	2.1506	1.7743	1.7549		1.0889
C12	4.5397	4.0466	3.7275	2.7977	2.5174	2.1587	2.1689	1.5170	1.0906	1.0904	1.0889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.046	H1	N3	C5	118.261
H2	N3	C5	122.200	N3	C5	O4	122.322
N3	C5	C8	114.795	O4	C5	C8	122.881
C5	C8	H6	107.117	C5	C8	H7	109.531
C5	C8	C12	112.006	H6	C8	H7	106.208
H6	C8	C12	110.410	H7	C8	C12	111.322
C8	C12	H9	110.994	C8	C12	H10	110.972
C8	C12	H11	110.144	H9	C12	H10	108.367
H9	C12	H11	108.990	H10	C12	H11	107.269

All results from a given calculation for C₃H₇NO (Propanamide)

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	H	0.238
2	H	0.232
3	N	-0.476
4	O	-0.363
5	C	0.369
6	H	0.156
7	H	0.137
8	C	-0.350
9	H	0.116
10	H	0.131
11	H	0.144
12	C	-0.332

	x	y	z	Total
	-1.016	-3.510	0.064	3.655
CHELPG
AIM
ESP

	x	y	z
x	7.561	0.360	0.106
y	0.360	6.864	0.006
z	0.106	0.006	4.844

<r²>	126.891
(<r²>)^1/2	11.265

All results from a given calculation for C3H7NO (Propanamide)

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

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)