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	hartrees
Energy at 0K	-248.434866
Energy at 298.15K	-248.442896
Nuclear repulsion energy	178.597627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3581	32.72
2	A	3613	3456	31.38
3	A	3169	3031	15.75
4	A	3147	3011	26.93
5	A	3086	2953	18.78
6	A	3075	2941	23.34
7	A	3045	2913	20.13
8	A	1825	1746	274.12
9	A	1646	1574	113.19
10	A	1528	1462	10.45
11	A	1518	1453	7.55
12	A	1492	1428	5.55
13	A	1437	1374	5.67
14	A	1424	1362	76.85
15	A	1306	1249	63.82
16	A	1297	1240	28.73
17	A	1135	1086	1.69
18	A	1110	1062	0.36
19	A	1077	1030	2.46
20	A	1017	973	4.04
21	A	825	790	11.57
22	A	799	765	3.88
23	A	659	630	6.42
24	A	604	578	12.73
25	A	505	483	6.04
26	A	437	418	3.19
27	A	258	247	10.45
28	A	208	199	3.03
29	A	182	174	242.40
30	A	36	34	3.32

Atom	x (Å)	y (Å)	z (Å)
H1	-2.592	-0.039	-0.118
H2	-1.768	-1.562	-0.062
N3	-1.725	-0.558	-0.131
O4	-0.532	1.356	0.071
C5	-0.560	0.137	0.035
H6	0.714	-1.092	1.217
H7	0.595	-1.623	-0.453
C8	0.687	-0.730	0.179
H9	2.846	-0.577	0.059
H10	1.986	0.340	-1.193
H11	2.020	0.947	0.463
C12	1.962	0.037	-0.141

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7321	1.0095	2.4950	2.0447	3.7172	3.5739	3.3633	5.4673	4.7167	4.7510	4.5547
H2	1.7321		1.0077	3.1720	2.0865	2.8314	2.3953	2.6029	4.7198	4.3571	4.5732	4.0595
N3	1.0095	1.0077		2.2644	1.3665	2.8380	2.5733	2.4380	4.5758	3.9628	4.0793	3.7356
O4	2.4950	3.1720	2.2644		1.2204	2.9766	3.2282	2.4185	3.8924	2.9944	2.6137	2.8295
C5	2.0447	2.0865	1.3665	1.2204		2.1286	2.1609	1.5254	3.4807	2.8336	2.7376	2.5307
H6	3.7172	2.8314	2.8380	2.9766	2.1286		1.7568	1.0999	2.4810	3.0786	2.5360	2.1634
H7	3.5739	2.3953	2.5733	3.2282	2.1609	1.7568		1.0981	2.5352	2.5174	3.0780	2.1741
C8	3.3633	2.6029	2.4380	2.4185	1.5254	1.0999	1.0981		2.1685	2.1713	2.1608	1.5230
H9	5.4673	4.7198	4.5758	3.8924	3.4807	2.4810	2.5352	2.1685		1.7746	1.7800	1.0950
H10	4.7167	4.3571	3.9628	2.9944	2.8336	3.0786	2.5174	2.1713	1.7746		1.7635	1.0947
H11	4.7510	4.5732	4.0793	2.6137	2.7376	2.5360	3.0780	2.1608	1.7800	1.7635		1.0929
C12	4.5547	4.0595	3.7356	2.8295	2.5307	2.1634	2.1741	1.5230	1.0950	1.0947	1.0929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.342	H1	N3	C5	117.985
H2	N3	C5	122.278	N3	C5	O4	122.075
N3	C5	C8	114.821	O4	C5	C8	123.103
C5	C8	H6	107.241	C5	C8	H7	109.837
C5	C8	C12	112.239	H6	C8	H7	106.126
H6	C8	C12	110.097	H7	C8	C12	111.050
C8	C12	H9	110.797	C8	C12	H10	111.036
C8	C12	H11	110.303	H9	C12	H10	108.278
H9	C12	H11	108.894	H10	C12	H11	107.432

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.359	0.428
2	H	0.351	0.394
3	N	-0.790	-0.973
4	O	-0.506	-0.524
5	C	0.609	0.672
6	H	0.193	0.035
7	H	0.170	0.036
8	C	-0.424	-0.034
9	H	0.162	0.071
10	H	0.179	0.078
11	H	0.198	0.080
12	C	-0.503	-0.263

	x	y	z	Total
	-0.969	-3.508	0.194	3.645
CHELPG
AIM
ESP	-0.956	-3.506	0.212	3.640

	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>	127.703
(<r²>)^1/2	11.301

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)