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	hartrees
Energy at 0K	-248.475292
Energy at 298.15K	-248.483302
Nuclear repulsion energy	178.489079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3612	37.25
2	A	3601	3474	32.61
3	A	3151	3040	17.17
4	A	3137	3026	23.30
5	A	3078	2969	11.90
6	A	3058	2949	23.66
7	A	3037	2930	23.26
8	A	1774	1711	320.43
9	A	1611	1554	113.51
10	A	1473	1421	13.10
11	A	1461	1410	7.49
12	A	1440	1389	7.71
13	A	1405	1355	52.34
14	A	1388	1339	31.21
15	A	1274	1229	71.14
16	A	1272	1227	15.75
17	A	1117	1077	1.40
18	A	1088	1050	0.23
19	A	1065	1027	2.07
20	A	1002	966	4.59
21	A	808	780	6.19
22	A	794	766	3.39
23	A	638	615	3.52
24	A	595	574	8.06
25	A	507	489	5.35
26	A	438	423	3.76
27	A	252	243	9.73
28	A	203	196	2.71
29	A	184	177	180.58
30	A	27	26	1.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.601	-0.024	-0.096
H2	-1.780	-1.555	-0.083
N3	-1.739	-0.548	-0.079
O4	-0.525	1.357	0.047
C5	-0.560	0.135	0.023
H6	0.675	-1.201	1.121
H7	0.596	-1.566	-0.600
C8	0.683	-0.738	0.120
H9	2.843	-0.619	0.036
H10	2.012	0.466	-1.105
H11	2.050	0.869	0.617
C12	1.973	0.038	-0.095

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7375	1.0090	2.4966	2.0505	3.6870	3.5851	3.3668	5.4772	4.7467	4.7885	4.5742
H2	1.7375		1.0073	3.1728	2.0870	2.7562	2.4314	2.6020	4.7173	4.4162	4.5854	4.0770
N3	1.0090	1.0073		2.2623	1.3669	2.7733	2.5999	2.4370	4.5834	4.0185	4.1044	3.7582
O4	2.4966	3.1728	2.2623		1.2219	3.0221	3.1965	2.4185	3.9044	2.9246	2.6818	2.8281
C5	2.0505	2.0870	1.3669	1.2219		2.1248	2.1491	1.5214	3.4849	2.8272	2.7748	2.5374
H6	3.6870	2.7562	2.7733	3.0221	2.1248		1.7605	1.1023	2.4930	3.0855	2.5354	2.1679
H7	3.5851	2.4314	2.5999	3.1965	2.1491	1.7605		1.1012	2.5192	2.5279	3.0858	2.1740
C8	3.3668	2.6020	2.4370	2.4185	1.5214	1.1023	1.1012		2.1649	2.1720	2.1671	1.5214
H9	5.4772	4.7173	4.5834	3.9044	3.4849	2.4930	2.5192	2.1649		1.7804	1.7836	1.0980
H10	4.7467	4.4162	4.0185	2.9246	2.8272	3.0855	2.5279	2.1720	1.7804		1.7686	1.0975
H11	4.7885	4.5854	4.1044	2.6818	2.7748	2.5354	3.0858	2.1671	1.7836	1.7686		1.0963
C12	4.5742	4.0770	3.7582	2.8281	2.5374	2.1679	2.1740	1.5214	1.0980	1.0975	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.020	H1	N3	C5	118.545
H2	N3	C5	122.330	N3	C5	O4	121.723
N3	C5	C8	114.970	O4	C5	C8	123.302
C5	C8	H6	107.076	C5	C8	H7	109.011
C5	C8	C12	113.002	H6	C8	H7	106.061
H6	C8	C12	110.415	H7	C8	C12	110.969
C8	C12	H9	110.436	C8	C12	H10	111.032
C8	C12	H11	110.715	H9	C12	H10	108.369
H9	C12	H11	108.743	H10	C12	H11	107.448

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.072
2	H	-0.068
3	N	-0.005
4	O	-0.579
5	C	0.516
6	H	-0.149
7	H	-0.225
8	C	0.461
9	H	-0.142
10	H	-0.130
11	H	-0.108
12	C	0.501

	x	y	z	Total
	-0.801	-3.659	-0.011	3.746
CHELPG
AIM
ESP

	x	y	z
x	8.854	0.377	0.084
y	0.377	8.015	-0.011
z	0.084	-0.011	6.009

<r²>	128.685
(<r²>)^1/2	11.344

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)