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	hartrees
Energy at 0K	-248.489327
Energy at 298.15K	-248.497291
Nuclear repulsion energy	179.338489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3620	38.54
2	A	3651	3485	36.12
3	A	3172	3028	14.52
4	A	3159	3016	20.67
5	A	3094	2954	12.00
6	A	3078	2939	20.10
7	A	3052	2914	19.71
8	A	1834	1751	267.68
9	A	1625	1551	113.94
10	A	1502	1434	10.81
11	A	1492	1425	6.41
12	A	1467	1401	5.88
13	A	1419	1355	50.15
14	A	1411	1347	32.85
15	A	1292	1234	80.78
16	A	1287	1229	3.46
17	A	1131	1080	1.15
18	A	1101	1051	0.14
19	A	1077	1028	1.34
20	A	1008	963	3.73
21	A	820	783	9.40
22	A	799	763	3.97
23	A	643	614	4.25
24	A	605	578	10.00
25	A	507	484	3.60
26	A	441	421	3.52
27	A	255	243	9.82
28	A	199	190	0.31
29	A	156	148	193.86
30	A	24	23	1.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.589	-0.005	-0.037
H2	-1.787	-1.534	-0.007
N3	-1.738	-0.535	-0.078
O4	-0.505	1.349	0.040
C5	-0.558	0.139	0.017
H6	0.656	-1.261	1.062
H7	0.593	-1.539	-0.664
C8	0.674	-0.750	0.091
H9	2.833	-0.610	0.048
H10	2.012	0.503	-1.059
H11	2.015	0.840	0.665
C12	1.962	0.038	-0.073

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7265	1.0041	2.4868	2.0370	3.6497	3.5882	3.3503	5.4564	4.7412	4.7335	4.5521
H2	1.7265		1.0021	3.1550	2.0753	2.6809	2.4692	2.5850	4.7113	4.4373	4.5321	4.0661
N3	1.0041	1.0021		2.2546	1.3618	2.7492	2.6047	2.4276	4.5726	4.0128	4.0650	3.7442
O4	2.4868	3.1550	2.2546		1.2116	3.0341	3.1693	2.4083	3.8703	2.8742	2.6456	2.7962
C5	2.0370	2.0753	1.3618	1.2116		2.1273	2.1462	1.5215	3.4727	2.8106	2.7444	2.5242
H6	3.6497	2.6809	2.7492	3.0341	2.1273		1.7500	1.0971	2.4874	3.0741	2.5333	2.1637
H7	3.5882	2.4692	2.6047	3.1693	2.1462	1.7500		1.0958	2.5271	2.5182	3.0742	2.1713
C8	3.3503	2.5850	2.4276	2.4083	1.5215	1.0971	1.0958		2.1631	2.1642	2.1574	1.5189
H9	5.4564	4.7113	4.5726	3.8703	3.4727	2.4874	2.5271	2.1631		1.7717	1.7758	1.0922
H10	4.7412	4.4373	4.0128	2.8742	2.8106	3.0741	2.5182	2.1642	1.7717		1.7569	1.0917
H11	4.7335	4.5321	4.0650	2.6456	2.7444	2.5333	3.0742	2.1574	1.7758	1.7569		1.0907
C12	4.5521	4.0661	3.7442	2.7962	2.5242	2.1637	2.1713	1.5189	1.0922	1.0917	1.0907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.768	H1	N3	C5	118.077
H2	N3	C5	122.054	N3	C5	O4	122.248
N3	C5	C8	114.585	O4	C5	C8	123.167
C5	C8	H6	107.556	C5	C8	H7	109.088
C5	C8	C12	112.238	H6	C8	H7	105.881
H6	C8	C12	110.564	H7	C8	C12	111.250
C8	C12	H9	110.812	C8	C12	H10	110.934
C8	C12	H11	110.446	H9	C12	H10	108.438
H9	C12	H11	108.881	H10	C12	H11	107.224

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.282
2	H	0.279
3	N	-0.582
4	O	-0.381
5	C	0.453
6	H	0.152
7	H	0.143
8	C	-0.360
9	H	0.134
10	H	0.156
11	H	0.166
12	C	-0.442

	x	y	z	Total
	-0.987	-3.402	0.175	3.547
CHELPG
AIM
ESP

	x	y	z
x	7.379	0.302	0.065
y	0.302	6.647	-0.000
z	0.065	-0.000	4.696

<r²>	126.904
(<r²>)^1/2	11.265

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)