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	hartrees
Energy at 0K	-248.425557
Energy at 298.15K	-248.433543
Nuclear repulsion energy	179.230217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3612	38.05
2	A	3638	3473	35.95
3	A	3179	3035	13.61
4	A	3160	3017	24.51
5	A	3099	2959	16.35
6	A	3081	2941	22.21
7	A	3055	2917	19.75
8	A	1836	1753	276.92
9	A	1621	1548	132.44
10	A	1511	1443	10.54
11	A	1501	1433	7.03
12	A	1473	1407	5.25
13	A	1426	1362	32.73
14	A	1414	1350	51.35
15	A	1294	1236	71.62
16	A	1284	1226	8.13
17	A	1126	1075	1.17
18	A	1099	1049	0.30
19	A	1072	1024	1.39
20	A	1009	963	4.38
21	A	819	782	10.22
22	A	799	763	3.65
23	A	657	627	6.06
24	A	600	573	9.50
25	A	505	482	5.84
26	A	435	415	3.54
27	A	265	253	10.23
28	A	212	202	0.20
29	A	137	131	225.83
30	A	42	40	1.87

Atom	x (Å)	y (Å)	z (Å)
H1	-2.584	-0.016	-0.135
H2	-1.774	-1.548	-0.106
N3	-1.728	-0.545	-0.109
O4	-0.512	1.352	0.065
C5	-0.557	0.135	0.032
H6	0.698	-1.125	1.191
H7	0.587	-1.615	-0.487
C8	0.680	-0.740	0.164
H9	2.837	-0.572	0.068
H10	1.982	0.355	-1.174
H11	1.992	0.934	0.485
C12	1.952	0.036	-0.131

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7329	1.0059	2.4909	2.0395	3.7092	3.5683	3.3569	5.4526	4.6967	4.7148	4.5360
H2	1.7329		1.0041	3.1670	2.0811	2.8236	2.3922	2.5982	4.7158	4.3436	4.5494	4.0486
N3	1.0059	1.0041		2.2599	1.3616	2.8131	2.5784	2.4322	4.5684	3.9634	4.0479	3.7259
O4	2.4909	3.1670	2.2599		1.2184	2.9770	3.2115	2.4093	3.8616	2.9572	2.5730	2.7999
C5	2.0395	2.0811	1.3616	1.2184		2.1221	2.1537	1.5207	3.4663	2.8190	2.7098	2.5159
H6	3.7092	2.8236	2.8131	2.9770	2.1221		1.7520	1.0967	2.4780	3.0712	2.5326	2.1601
H7	3.5683	2.3922	2.5784	3.2115	2.1537	1.7520		1.0953	2.5411	2.5102	3.0695	2.1718
C8	3.3569	2.5982	2.4322	2.4093	1.5207	1.0967	1.0953		2.1647	2.1641	2.1510	1.5182
H9	5.4526	4.7158	4.5684	3.8616	3.4663	2.4780	2.5411	2.1647		1.7703	1.7769	1.0916
H10	4.6967	4.3436	3.9634	2.9572	2.8190	3.0712	2.5102	2.1641	1.7703		1.7573	1.0917
H11	4.7148	4.5494	4.0479	2.5730	2.7098	2.5326	3.0695	2.1510	1.7769	1.7573		1.0902
C12	4.5360	4.0486	3.7259	2.7999	2.5159	2.1601	2.1718	1.5182	1.0916	1.0917	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.110	H1	N3	C5	118.178
H2	N3	C5	122.489	N3	C5	O4	122.209
N3	C5	C8	114.979	O4	C5	C8	122.806
C5	C8	H6	107.224	C5	C8	H7	109.761
C5	C8	C12	111.766	H6	C8	H7	106.124
H6	C8	C12	110.357	H7	C8	C12	111.374
C8	C12	H9	111.026	C8	C12	H10	110.980
C8	C12	H11	110.022	H9	C12	H10	108.355
H9	C12	H11	109.056	H10	C12	H11	107.299

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B1B95/6-31G**

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	H	0.290
2	H	0.279
3	N	-0.636
4	O	-0.500
5	C	0.573
6	H	0.149
7	H	0.123
8	C	-0.320
9	H	0.112
10	H	0.133
11	H	0.152
12	C	-0.355

	x	y	z	Total
	-1.011	-3.477	0.011	3.621
CHELPG
AIM
ESP

	x	y	z
x	7.092	0.333	0.148
y	0.333	6.524	0.027
z	0.148	0.027	4.393

<r²>	126.761
(<r²>)^1/2	11.259

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)