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	hartrees
Energy at 0K	-248.546244
Energy at 298.15K	-248.554314
HF Energy	-248.546244
Nuclear repulsion energy	179.351614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3607	39.33
2	A	3635	3475	37.91
3	A	3155	3016	19.36
4	A	3144	3006	22.76
5	A	3089	2953	10.67
6	A	3071	2936	21.79
7	A	3053	2919	23.45
8	A	1817	1737	315.33
9	A	1626	1554	123.49
10	A	1515	1448	10.44
11	A	1497	1431	7.31
12	A	1483	1418	8.58
13	A	1425	1363	26.84
14	A	1417	1355	55.32
15	A	1300	1243	1.37
16	A	1295	1238	96.07
17	A	1131	1081	1.00
18	A	1115	1066	0.04
19	A	1075	1028	3.11
20	A	1013	968	3.73
21	A	835	799	7.21
22	A	795	760	4.14
23	A	641	613	4.59
24	A	607	580	7.90
25	A	513	490	3.99
26	A	449	430	3.77
27	A	255	244	9.66
28	A	215	205	0.04
29	A	128	123	190.56
30	A	68	65	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.967	0.036	-0.006
C2	-0.669	-0.753	0.009
C3	0.559	0.145	-0.005
O4	0.500	1.352	0.007
N5	1.741	-0.532	-0.022
H6	-2.821	-0.641	0.007
H7	-2.030	0.694	0.859
H8	-2.029	0.659	-0.896
H9	-0.614	-1.423	-0.852
H10	-0.616	-1.389	0.896
H11	1.785	-1.532	0.051
H12	2.606	-0.027	0.040

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5187	2.5288	2.7963	3.7513	1.0896	1.0882	1.0883	2.1623	2.1609	4.0670	4.5735
C2	1.5187		1.5219	2.4083	2.4206	2.1543	2.1600	2.1590	1.0926	1.0931	2.5755	3.3549
C3	2.5288	1.5219		1.2092	1.3619	3.4704	2.7840	2.7854	2.1341	2.1325	2.0777	2.0540
O4	2.7963	2.4083	1.2092		2.2568	3.8731	2.7491	2.7734	3.1119	3.0909	3.1580	2.5176
N5	3.7513	2.4206	1.3619	2.2568		4.5631	4.0616	4.0492	2.6514	2.6710	1.0032	1.0036
H6	1.0896	2.1543	3.4704	3.8731	4.5631		1.7703	1.7696	2.4935	2.4922	4.6915	5.4613
H7	1.0882	2.1600	2.7840	2.7491	4.0616	1.7703		1.7549	3.0679	2.5177	4.4901	4.7620
H8	1.0883	2.1590	2.7854	2.7734	4.0492	1.7696	1.7549		2.5179	3.0665	4.4993	4.7779
H9	2.1623	1.0926	2.1341	3.1119	2.6514	2.4935	3.0679	2.5179		1.7486	2.5659	3.6215
H10	2.1609	1.0931	2.1325	3.0909	2.6710	2.4922	2.5177	3.0665	1.7486		2.5501	3.6015
H11	4.0670	2.5755	2.0777	3.1580	1.0032	4.6915	4.4901	4.4993	2.5659	2.5501		1.7142
H12	4.5735	3.3549	2.0540	2.5176	1.0036	5.4613	4.7620	4.7779	3.6215	3.6015	1.7142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.688	H1	N3	C5	147.713
H2	N3	C5	114.040	N3	C5	O4	26.819
N3	C5	C8	17.953	O4	C5	C8	40.981
C5	C8	H6	95.183	C5	C8	H7	77.901
C5	C8	C12	8.998	H6	C8	H7	60.301
H6	C8	C12	103.215	H7	C8	C12	78.889
C8	C12	H9	31.190	C8	C12	H10	39.916
C8	C12	H11	70.295	H9	C12	H10	28.017
H9	C12	H11	40.294	H10	C12	H11	40.378

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.265
2	C	-0.197
3	C	0.223
4	O	-0.333
5	N	-0.225
6	H	0.086
7	H	0.101
8	H	0.096
9	H	0.096
10	H	0.104
11	H	0.158
12	H	0.157

	x	y	z	Total
	0.929	-3.602	0.025	3.720
CHELPG
AIM
ESP

	x	y	z
x	7.934	-0.343	-0.036
y	-0.343	7.250	-0.001
z	-0.036	-0.001	5.275

<r²>	127.504
(<r²>)^1/2	11.292

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)