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	hartrees
Energy at 0K	-248.506463
Energy at 298.15K	-248.514472
Nuclear repulsion energy	178.848262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3614	39.60
2	A	3627	3476	35.36
3	A	3169	3037	17.29
4	A	3155	3024	22.60
5	A	3097	2968	10.90
6	A	3074	2946	22.91
7	A	3054	2927	23.50
8	A	1791	1716	327.48
9	A	1621	1554	119.39
10	A	1481	1419	14.41
11	A	1469	1407	7.59
12	A	1448	1388	7.88
13	A	1418	1359	56.19
14	A	1395	1337	28.93
15	A	1282	1229	80.16
16	A	1279	1226	3.46
17	A	1125	1078	1.36
18	A	1095	1049	0.18
19	A	1075	1030	1.68
20	A	1007	965	4.72
21	A	813	779	6.23
22	A	802	768	3.37
23	A	638	612	3.78
24	A	600	575	8.30
25	A	509	488	5.16
26	A	441	423	3.90
27	A	252	242	9.86
28	A	203	195	1.51
29	A	176	169	184.72
30	A	23	22	0.91

Atom	x (Å)	y (Å)	z (Å)
H1	-2.597	-0.016	-0.079
H2	-1.782	-1.547	-0.068
N3	-1.739	-0.543	-0.069
O4	-0.518	1.354	0.041
C5	-0.558	0.135	0.020
H6	0.663	-1.233	1.088
H7	0.595	-1.546	-0.641
C8	0.679	-0.741	0.103
H9	2.836	-0.623	0.033
H10	2.013	0.497	-1.076
H11	2.043	0.846	0.655
C12	1.969	0.038	-0.081

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7350	1.0072	2.4924	2.0465	3.6703	3.5845	3.3603	5.4682	4.7438	4.7755	4.5667
H2	1.7350		1.0055	3.1664	2.0823	2.7230	2.4453	2.5955	4.7110	4.4263	4.5691	4.0729
N3	1.0072	1.0055		2.2582	1.3641	2.7539	2.6042	2.4320	4.5769	4.0207	4.0927	3.7534
O4	2.4924	3.1664	2.2582		1.2194	3.0303	3.1804	2.4135	3.8935	2.8957	2.6818	2.8164
C5	2.0465	2.0823	1.3641	1.2194		2.1225	2.1436	1.5186	3.4783	2.8179	2.7701	2.5316
H6	3.6703	2.7230	2.7539	3.0303	2.1225		1.7584	1.1007	2.4912	3.0812	2.5319	2.1655
H7	3.5845	2.4453	2.6042	3.1804	2.1436	1.7584		1.0998	2.5158	2.5241	3.0815	2.1710
C8	3.3603	2.5955	2.4320	2.4135	1.5186	1.1007	1.0998		2.1615	2.1681	2.1636	1.5188
H9	5.4682	4.7110	4.5769	3.8935	3.4783	2.4912	2.5158	2.1615		1.7784	1.7814	1.0965
H10	4.7438	4.4263	4.0207	2.8957	2.8179	3.0812	2.5241	2.1681	1.7784		1.7660	1.0960
H11	4.7755	4.5691	4.0927	2.6818	2.7701	2.5319	3.0815	2.1636	1.7814	1.7660		1.0949
C12	4.5667	4.0729	3.7534	2.8164	2.5316	2.1655	2.1710	1.5188	1.0965	1.0960	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.089	H1	N3	C5	118.542
H2	N3	C5	122.262	N3	C5	O4	121.769
N3	C5	C8	114.952	O4	C5	C8	123.276
C5	C8	H6	107.180	C5	C8	H7	108.852
C5	C8	C12	112.920	H6	C8	H7	106.089
H6	C8	C12	110.503	H7	C8	C12	110.998
C8	C12	H9	110.442	C8	C12	H10	110.993
C8	C12	H11	110.700	H9	C12	H10	108.420
H9	C12	H11	108.762	H10	C12	H11	107.428

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: mPW1PW91/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	-0.057
2	H	-0.053
3	N	-0.056
4	O	-0.599
5	C	0.559
6	H	-0.122
7	H	-0.187
8	C	0.382
9	H	-0.119
10	H	-0.104
11	H	-0.085
12	C	0.441

	x	y	z	Total
	-0.806	-3.672	0.002	3.759
CHELPG
AIM
ESP

	x	y	z
x	8.746	0.373	0.071
y	0.373	7.935	-0.010
z	0.071	-0.010	5.956

<r²>	128.225
(<r²>)^1/2	11.324

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)