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	hartrees
Energy at 0K	-248.523381
Energy at 298.15K	-248.531499
Nuclear repulsion energy	179.305407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3605	26.82
2	A	3643	3477	26.73
3	A	3163	3019	20.65
4	A	3143	3000	32.41
5	A	3087	2946	19.61
6	A	3073	2933	26.14
7	A	3050	2910	24.53
8	A	1824	1741	313.06
9	A	1665	1589	118.42
10	A	1525	1455	13.31
11	A	1514	1445	9.80
12	A	1485	1417	8.86
13	A	1435	1370	17.43
14	A	1424	1359	76.30
15	A	1307	1248	32.82
16	A	1302	1242	55.32
17	A	1141	1089	1.66
18	A	1113	1062	0.19
19	A	1083	1034	2.74
20	A	1018	972	4.22
21	A	828	790	10.15
22	A	803	767	3.83
23	A	664	634	5.81
24	A	609	581	11.32
25	A	511	488	5.93
26	A	441	421	3.44
27	A	260	248	10.47
28	A	211	202	33.09
29	A	201	192	209.71
30	A	40	39	1.69

Atom	x (Å)	y (Å)	z (Å)
H1	-2.586	-0.033	-0.118
H2	-1.766	-1.551	-0.075
N3	-1.725	-0.550	-0.115
O4	-0.524	1.349	0.064
C5	-0.559	0.138	0.032
H6	0.698	-1.120	1.187
H7	0.592	-1.606	-0.490
C8	0.681	-0.731	0.162
H9	2.837	-0.583	0.060
H10	1.991	0.368	-1.167
H11	2.019	0.926	0.497
C12	1.958	0.036	-0.128

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7262	1.0046	2.4888	2.0391	3.6971	3.5656	3.3527	5.4536	4.7129	4.7437	4.5444
H2	1.7262		1.0027	3.1584	2.0789	2.8020	2.3950	2.5920	4.7057	4.3582	4.5601	4.0488
N3	1.0046	1.0027		2.2544	1.3614	2.8089	2.5736	2.4288	4.5652	3.9698	4.0708	3.7293
O4	2.4888	3.1584	2.2544		1.2121	2.9753	3.2073	2.4065	3.8769	2.9674	2.6139	2.8144
C5	2.0391	2.0789	1.3614	1.2121		2.1213	2.1542	1.5206	3.4722	2.8276	2.7361	2.5246
H6	3.6971	2.8020	2.8089	2.9753	2.1213		1.7497	1.0966	2.4770	3.0709	2.5319	2.1577
H7	3.5656	2.3950	2.5736	3.2073	2.1542	1.7497		1.0949	2.5275	2.5126	3.0701	2.1668
C8	3.3527	2.5920	2.4288	2.4065	1.5206	1.0966	1.0949		2.1632	2.1660	2.1564	1.5178
H9	5.4536	4.7057	4.5652	3.8769	3.4722	2.4770	2.5275	2.1632		1.7677	1.7720	1.0916
H10	4.7129	4.3582	3.9698	2.9674	2.8276	3.0709	2.5126	2.1660	1.7677		1.7556	1.0913
H11	4.7437	4.5601	4.0708	2.6139	2.7361	2.5319	3.0701	2.1564	1.7720	1.7556		1.0894
C12	4.5444	4.0488	3.7293	2.8144	2.5246	2.1577	2.1668	1.5178	1.0916	1.0913	1.0894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.629	H1	N3	C5	118.260
H2	N3	C5	122.399	N3	C5	O4	122.218
N3	C5	C8	114.743	O4	C5	C8	123.037
C5	C8	H6	107.180	C5	C8	H7	109.826
C5	C8	C12	112.377	H6	C8	H7	105.959
H6	C8	C12	110.203	H7	C8	C12	111.026
C8	C12	H9	110.937	C8	C12	H10	111.180
C8	C12	H11	110.529	H9	C12	H10	108.156
H9	C12	H11	108.676	H10	C12	H11	107.239

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: mPW1PW91/6-311G*

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	0.362
2	H	0.362
3	N	-0.814
4	O	-0.380
5	C	0.526
6	H	0.246
7	H	0.228
8	C	-0.571
9	H	0.218
10	H	0.230
11	H	0.244
12	C	-0.652

	x	y	z	Total
	-1.015	-3.582	0.108	3.724
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	127.276
(<r²>)^1/2	11.282

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)