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	hartrees
Energy at 0K	-248.473750
Energy at 298.15K	-248.481875
Nuclear repulsion energy	179.475650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3605	25.81
2	A	3626	3476	26.61
3	A	3156	3025	21.36
4	A	3138	3008	32.38
5	A	3080	2953	19.04
6	A	3068	2941	26.02
7	A	3043	2917	24.75
8	A	1819	1744	307.86
9	A	1652	1584	119.70
10	A	1518	1455	13.08
11	A	1511	1448	9.02
12	A	1478	1416	8.43
13	A	1429	1370	10.47
14	A	1416	1357	83.66
15	A	1297	1244	31.41
16	A	1293	1240	53.96
17	A	1134	1087	1.38
18	A	1105	1059	0.19
19	A	1078	1033	2.05
20	A	1012	970	4.10
21	A	822	788	9.42
22	A	800	767	3.74
23	A	656	629	5.52
24	A	605	580	10.60
25	A	507	486	5.56
26	A	437	419	3.62
27	A	271	260	9.16
28	A	224	215	1.95
29	A	193	185	237.81
30	A	44	42	1.24

Atom	x (Å)	y (Å)	z (Å)
H1	-2.587	-0.015	-0.097
H2	-1.780	-1.541	-0.060
N3	-1.730	-0.540	-0.104
O4	-0.508	1.349	0.058
C5	-0.557	0.138	0.028
H6	0.685	-1.168	1.151
H7	0.588	-1.591	-0.543
C8	0.677	-0.742	0.142
H9	2.832	-0.588	0.058
H10	1.990	0.405	-1.138
H11	2.007	0.903	0.544
C12	1.953	0.035	-0.112

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7268	1.0049	2.4917	2.0398	3.6870	3.5732	3.3526	5.4521	4.7130	4.7283	4.5409
H2	1.7268		1.0031	3.1592	2.0783	2.7709	2.4171	2.5907	4.7109	4.3771	4.5466	4.0524
N3	1.0049	1.0031		2.2555	1.3611	2.7930	2.5835	2.4279	4.5658	3.9755	4.0577	3.7283
O4	2.4917	3.1592	2.2555		1.2124	2.9919	3.1948	2.4045	3.8609	2.9257	2.5993	2.7948
C5	2.0398	2.0783	1.3611	1.2124		2.1232	2.1513	1.5197	3.4664	2.8143	2.7247	2.5165
H6	3.6870	2.7709	2.7930	2.9919	2.1232		1.7487	1.0958	2.4791	3.0690	2.5312	2.1576
H7	3.5732	2.4171	2.5835	3.1948	2.1513	1.7487		1.0943	2.5306	2.5111	3.0681	2.1668
C8	3.3526	2.5907	2.4279	2.4045	1.5197	1.0958	1.0943		2.1628	2.1629	2.1533	1.5162
H9	5.4521	4.7109	4.5658	3.8609	3.4664	2.4791	2.5306	2.1628		1.7675	1.7720	1.0908
H10	4.7130	4.3771	3.9755	2.9257	2.8143	3.0690	2.5111	2.1629	1.7675		1.7533	1.0905
H11	4.7283	4.5466	4.0577	2.5993	2.7247	2.5312	3.0681	2.1533	1.7720	1.7533		1.0889
C12	4.5409	4.0524	3.7283	2.7948	2.5165	2.1576	2.1668	1.5162	1.0908	1.0905	1.0889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.612	H1	N3	C5	118.328
H2	N3	C5	122.331	N3	C5	O4	122.322
N3	C5	C8	114.760	O4	C5	C8	122.917
C5	C8	H6	107.435	C5	C8	H7	109.700
C5	C8	C12	111.976	H6	C8	H7	105.966
H6	C8	C12	110.349	H7	C8	C12	111.174
C8	C12	H9	111.067	C8	C12	H10	111.097
C8	C12	H11	110.416	H9	C12	H10	108.244
H9	C12	H11	108.769	H10	C12	H11	107.123

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	0.358
2	H	0.357
3	N	-0.796
4	O	-0.365
5	C	0.508
6	H	0.242
7	H	0.226
8	C	-0.565
9	H	0.213
10	H	0.228
11	H	0.240
12	C	-0.644

	x	y	z	Total
	-1.073	-3.537	0.120	3.698
CHELPG
AIM
ESP

	x	y	z
x	7.423	0.356	0.100
y	0.356	6.793	0.005
z	0.100	0.005	4.748

<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)