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	hartrees
Energy at 0K	-248.452686
Energy at 298.15K
HF Energy	-248.452686
Nuclear repulsion energy	177.893356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3611	21.11
2	A	3526	3475	15.27
3	A	3081	3036	24.41
4	A	3060	3016	38.55
5	A	3003	2960	24.51
6	A	2993	2950	31.33
7	A	2965	2923	26.66
8	A	1738	1713	268.42
9	A	1590	1567	90.70
10	A	1480	1459	8.59
11	A	1467	1446	7.68
12	A	1439	1418	6.24
13	A	1385	1366	7.38
14	A	1360	1341	60.78
15	A	1264	1246	10.75
16	A	1254	1236	94.14
17	A	1099	1083	2.63
18	A	1075	1059	0.36
19	A	1036	1021	4.43
20	A	986	972	2.50
21	A	803	792	7.01
22	A	765	754	5.55
23	A	642	633	3.86
24	A	590	581	10.91
25	A	492	485	5.43
26	A	431	425	2.85
27	A	258	255	9.66
28	A	206	203	165.14
29	A	197	195	28.73
30	A	19i	19i	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.974	0.038	-0.145
C2	-0.692	-0.728	0.185
C3	0.564	0.140	0.036
O4	0.543	1.362	0.072
N5	1.729	-0.567	-0.138
H6	-2.858	-0.576	0.064
H7	-2.030	0.955	0.448
H8	-1.995	0.327	-1.202
H9	-0.597	-1.628	-0.440
H10	-0.717	-1.079	1.229
H11	1.760	-1.572	-0.054
H12	2.600	-0.054	-0.117

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5296	2.5466	2.8524	3.7525	1.0964	1.0941	1.0962	2.1808	2.1711	4.0670	4.5750
C2	1.5296		1.5341	2.4304	2.4480	2.1753	2.1664	2.1763	1.0994	1.1013	2.6036	3.3735
C3	2.5466	1.5341		1.2227	1.3743	3.4966	2.7496	2.8494	2.1681	2.1330	2.0901	2.0509
O4	2.8524	2.4304	1.2227		2.2746	3.9147	2.6314	3.0228	3.2404	2.9810	3.1788	2.5050
N5	3.7525	2.4480	1.3743	2.2746		4.5922	4.0976	3.9756	2.5747	2.8487	1.0086	1.0103
H6	1.0964	2.1753	3.4966	3.9147	4.5922		1.7833	1.7782	2.5441	2.4889	4.7257	5.4861
H7	1.0941	2.1664	2.7496	2.6314	4.0976	1.7833		1.7662	3.0842	2.5438	4.5822	4.7719
H8	1.0962	2.1763	2.8494	3.0228	3.9756	1.7782	1.7662		2.5209	3.0852	4.3617	4.7370
H9	2.1808	1.0994	2.1681	3.2404	2.5747	2.5441	3.0842	2.5209		1.7606	2.3891	3.5777
H10	2.1711	1.1013	2.1330	2.9810	2.8487	2.4889	2.5438	3.0852	1.7606		2.8323	3.7234
H11	4.0670	2.6036	2.0901	3.1788	1.0086	4.7257	4.5822	4.3617	2.3891	2.8323		1.7353
H12	4.5750	3.3735	2.0509	2.5050	1.0103	5.4861	4.7719	4.7370	3.5777	3.7234	1.7353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.566	H1	N3	C5	147.208
H2	N3	C5	113.665	N3	C5	O4	26.686
N3	C5	C8	18.282	O4	C5	C8	41.157
C5	C8	H6	95.229	C5	C8	H7	78.033
C5	C8	C12	8.944	H6	C8	H7	60.300
H6	C8	C12	103.243	H7	C8	C12	79.077
C8	C12	H9	31.124	C8	C12	H10	39.833
C8	C12	H11	70.261	H9	C12	H10	27.958
H9	C12	H11	40.324	H10	C12	H11	40.387

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B97D3/6-311G**

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	C	-0.292
2	C	-0.292
3	C	0.333
4	O	-0.352
5	N	-0.438
6	H	0.102
7	H	0.129
8	H	0.114
9	H	0.116
10	H	0.136
11	H	0.219
12	H	0.225

	x	y	z	Total
	0.969	-3.430	0.183	3.569
CHELPG
AIM
ESP

	x	y	z
x	8.025	-0.368	-0.146
y	-0.368	7.129	0.008
z	-0.146	0.008	4.995

<r²>	129.058
(<r²>)^1/2	11.360

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)