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	hartrees
Energy at 0K	-248.474399
Energy at 298.15K	-248.482398
HF Energy	-248.474399
Nuclear repulsion energy	177.960774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3615	25.61
2	A	3529	3478	20.00
3	A	3082	3038	19.30
4	A	3060	3016	34.59
5	A	3013	2969	22.44
6	A	2994	2951	30.16
7	A	2976	2933	23.75
8	A	1720	1695	297.27
9	A	1592	1569	87.39
10	A	1482	1461	9.74
11	A	1471	1450	7.40
12	A	1442	1422	6.43
13	A	1386	1366	9.07
14	A	1364	1344	52.42
15	A	1272	1254	35.75
16	A	1253	1235	82.39
17	A	1101	1085	2.26
18	A	1077	1061	1.13
19	A	1028	1013	8.15
20	A	988	974	1.67
21	A	800	788	5.31
22	A	768	757	4.32
23	A	668	658	3.11
24	A	589	581	8.35
25	A	508	500	6.62
26	A	428	422	2.55
27	A	259	255	8.17
28	A	212	209	8.67
29	A	194	192	186.42
30	A	19	19	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.956	0.030	-0.241
C2	-0.712	-0.665	0.317
C3	0.566	0.138	0.063
O4	0.601	1.361	0.095
N5	1.684	-0.616	-0.184
H6	-2.862	-0.522	0.032
H7	-2.030	1.047	0.153
H8	-1.910	0.097	-1.334
H9	-0.617	-1.680	-0.089
H10	-0.801	-0.771	1.408
H11	1.665	-1.623	-0.187
H12	2.571	-0.145	-0.290

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5297	2.5421	2.9024	3.6973	1.0953	1.0933	1.0956	2.1771	2.1662	3.9813	4.5301
C2	1.5297		1.5306	2.4245	2.4487	2.1728	2.1663	2.1768	1.0978	1.0994	2.6129	3.3789
C3	2.5421	1.5306		1.2239	1.3712	3.4906	2.7516	2.8426	2.1743	2.1219	2.0915	2.0551
O4	2.9024	2.4245	1.2239		2.2714	3.9423	2.6503	3.1538	3.2813	2.8693	3.1810	2.5086
N5	3.6973	2.4487	1.3712	2.2714		4.5519	4.0832	3.8403	2.5370	2.9550	1.0075	1.0097
H6	1.0953	2.1728	3.4906	3.9423	4.5519		1.7802	1.7758	2.5287	2.4902	4.6644	5.4549
H7	1.0933	2.1663	2.7516	2.6503	4.0832	1.7802		1.7682	3.0810	2.5278	4.5719	4.7727
H8	1.0956	2.1768	2.8426	3.1538	3.8403	1.7758	1.7682		2.5253	3.0817	4.1302	4.6069
H9	2.1771	1.0978	2.1743	3.2813	2.5370	2.5287	3.0810	2.5253		1.7612	2.2854	3.5440
H10	2.1662	1.0994	2.1219	2.8693	2.9550	2.4902	2.5278	3.0817	1.7612		3.0582	3.8264
H11	3.9813	2.6129	2.0915	3.1810	1.0075	4.6644	4.5719	4.1302	2.2854	3.0582		1.7370
H12	4.5301	3.3789	2.0551	2.5086	1.0097	5.4549	4.7727	4.6069	3.5440	3.8264	1.7370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.820	H1	N3	C5	139.837
H2	N3	C5	114.993	N3	C5	O4	27.176
N3	C5	C8	35.744	O4	C5	C8	55.183
C5	C8	H6	101.926	C5	C8	H7	84.920
C5	C8	C12	8.963	H6	C8	H7	60.307
H6	C8	C12	109.197	H7	C8	C12	84.468
C8	C12	H9	32.934	C8	C12	H10	41.590
C8	C12	H11	63.337	H9	C12	H10	27.305
H9	C12	H11	32.755	H10	C12	H11	51.329

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B97D3/TZVP

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	-0.337
2	C	-0.219
3	C	0.190
4	O	-0.328
5	N	-0.360
6	H	0.111
7	H	0.136
8	H	0.108
9	H	0.093
10	H	0.134
11	H	0.233
12	H	0.239

	x	y	z	Total
	0.694	-3.643	-0.093	3.709
CHELPG
AIM
ESP

	x	y	z
x	8.344	-0.394	-0.253
y	-0.394	7.560	0.046
z	-0.253	0.046	5.574

<r²>	128.834
(<r²>)^1/2	11.351

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)