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	hartrees
Energy at 0K	-248.453692
Energy at 298.15K	-248.461754
Nuclear repulsion energy	178.546258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3596	34.82
2	A	3584	3459	28.81
3	A	3154	3044	15.47
4	A	3144	3034	19.88
5	A	3076	2968	13.20
6	A	3060	2953	21.48
7	A	3033	2926	23.52
8	A	1814	1751	273.28
9	A	1593	1537	116.80
10	A	1471	1420	13.93
11	A	1459	1408	6.68
12	A	1439	1388	5.68
13	A	1408	1358	55.47
14	A	1390	1342	21.26
15	A	1277	1233	72.32
16	A	1271	1227	3.76
17	A	1123	1084	1.28
18	A	1084	1046	0.12
19	A	1074	1036	1.02
20	A	1003	968	3.97
21	A	817	788	9.85
22	A	798	770	5.11
23	A	629	607	6.57
24	A	605	583	10.17
25	A	499	481	8.02
26	A	444	428	3.12
27	A	254	246	9.55
28	A	228	220	190.41
29	A	200	193	3.28
30	A	25	24	0.92

Atom	x (Å)	y (Å)	z (Å)
H1	-2.597	0.005	0.033
H2	-1.799	-1.533	0.087
N3	-1.748	-0.537	-0.073
O4	-0.505	1.355	0.028
C5	-0.560	0.137	0.011
H6	0.642	-1.328	0.999
H7	0.602	-1.500	-0.754
C8	0.676	-0.753	0.055
H9	2.843	-0.629	0.031
H10	2.029	0.580	-0.999
H11	2.031	0.788	0.757
C12	1.971	0.038	-0.044

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7342	1.0128	2.4897	2.0418	3.6335	3.6217	3.3599	5.4768	4.7747	4.7494	4.5685
H2	1.7342		1.0108	3.1654	2.0814	2.6137	2.5433	2.5953	4.7292	4.5052	4.5284	4.0857
N3	1.0128	1.0108		2.2656	1.3686	2.7365	2.6291	2.4371	4.5930	4.0459	4.0897	3.7628
O4	2.4897	3.1654	2.2656		1.2190	3.0752	3.1606	2.4163	3.8917	2.8423	2.6989	2.8054
C5	2.0418	2.0814	1.3686	1.2190		2.1373	2.1483	1.5237	3.4879	2.8138	2.7736	2.5329
H6	3.6335	2.6137	2.7365	3.0752	2.1373		1.7616	1.1057	2.5038	3.0912	2.5430	2.1720
H7	3.6217	2.5433	2.6291	3.1606	2.1483	1.7616		1.1043	2.5297	2.5348	3.0926	2.1781
C8	3.3599	2.5953	2.4371	2.4163	1.5237	1.1057	1.1043		2.1704	2.1720	2.1685	1.5199
H9	5.4768	4.7292	4.5930	3.8917	3.4879	2.5038	2.5297	2.1704		1.7846	1.7873	1.1004
H10	4.7747	4.5052	4.0459	2.8423	2.8138	3.0912	2.5348	2.1720	1.7846		1.7684	1.0999
H11	4.7494	4.5284	4.0897	2.6989	2.7736	2.5430	3.0926	2.1685	1.7873	1.7684		1.0992
C12	4.5685	4.0857	3.7628	2.8054	2.5329	2.1720	2.1781	1.5199	1.1004	1.0999	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	117.948	H1	N3	C5	117.264
H2	N3	C5	121.296	N3	C5	O4	122.117
N3	C5	C8	114.733	O4	C5	C8	123.142
C5	C8	H6	107.697	C5	C8	H7	108.614
C5	C8	C12	112.654	H6	C8	H7	105.718
H6	C8	C12	110.644	H7	C8	C12	111.213
C8	C12	H9	110.833	C8	C12	H10	110.990
C8	C12	H11	110.752	H9	C12	H10	108.402
H9	C12	H11	108.690	H10	C12	H11	107.051

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3PW91/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	0.112
2	H	0.104
3	N	-0.125
4	O	-0.272
5	C	0.120
6	H	0.059
7	H	0.054
8	C	-0.136
9	H	0.032
10	H	0.055
11	H	0.059
12	C	-0.062

	x	y	z	Total
	-1.011	-3.384	0.376	3.552
CHELPG
AIM
ESP

	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>	127.992
(<r²>)^1/2	11.313

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)