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	hartrees
Energy at 0K	-248.488220
Energy at 298.15K	-248.496332
Nuclear repulsion energy	178.875416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3610	46.46
2	A	3647	3471	39.50
3	A	3180	3027	13.27
4	A	3160	3007	24.25
5	A	3106	2957	15.67
6	A	3082	2933	25.58
7	A	3062	2914	22.69
8	A	1808	1721	348.65
9	A	1635	1556	128.64
10	A	1512	1439	13.56
11	A	1500	1428	9.24
12	A	1474	1403	8.14
13	A	1429	1360	41.18
14	A	1416	1348	51.40
15	A	1302	1239	71.66
16	A	1288	1226	20.79
17	A	1131	1077	1.53
18	A	1107	1054	0.29
19	A	1074	1022	4.14
20	A	1017	968	4.84
21	A	822	783	7.68
22	A	803	764	3.03
23	A	667	634	4.06
24	A	600	571	9.38
25	A	514	489	7.20
26	A	439	418	3.34
27	A	257	245	9.69
28	A	219	208	211.98
29	A	206	196	12.02
30	A	36	34	2.99

Atom	x (Å)	y (Å)	z (Å)
H1	-2.579	-0.061	-0.198
H2	-1.736	-1.574	-0.155
N3	-1.713	-0.570	-0.139
O4	-0.549	1.353	0.080
C5	-0.560	0.133	0.043
H6	0.736	-0.980	1.288
H7	0.597	-1.650	-0.328
C8	0.692	-0.709	0.226
H9	2.844	-0.560	0.054
H10	1.961	0.255	-1.246
H11	2.023	0.986	0.355
C12	1.957	0.035	-0.176

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7330	1.0067	2.4892	2.0427	3.7476	3.5533	3.3619	5.4515	4.6699	4.7522	4.5372
H2	1.7330		1.0045	3.1670	2.0822	2.9235	2.3399	2.6056	4.6948	4.2661	4.5764	4.0283
N3	1.0067	1.0045		2.2581	1.3624	2.8639	2.5562	2.4366	4.5604	3.9243	4.0770	3.7195
O4	2.4892	3.1670	2.2581		1.2206	2.9244	3.2394	2.4112	3.8952	3.0438	2.6131	2.8431
C5	2.0427	2.0822	1.3624	1.2206		2.1136	2.1569	1.5200	3.4734	2.8340	2.7382	2.5284
H6	3.7476	2.9235	2.8639	2.9244	2.1136		1.7549	1.0973	2.4780	3.0738	2.5279	2.1598
H7	3.5533	2.3399	2.5562	3.2394	2.1569	1.7549		1.0956	2.5262	2.5164	3.0736	2.1709
C8	3.3619	2.6056	2.4366	2.4112	1.5200	1.0973	1.0956		2.1632	2.1691	2.1587	1.5214
H9	5.4515	4.6948	4.5604	3.8952	3.4734	2.4780	2.5262	2.1632		1.7707	1.7760	1.0925
H10	4.6699	4.2661	3.9243	3.0438	2.8340	3.0738	2.5164	2.1691	1.7707		1.7614	1.0926
H11	4.7522	4.5764	4.0770	2.6131	2.7382	2.5279	3.0736	2.1587	1.7760	1.7614		1.0909
C12	4.5372	4.0283	3.7195	2.8431	2.5284	2.1598	2.1709	1.5214	1.0925	1.0926	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.014	H1	N3	C5	118.366
H2	N3	C5	122.492	N3	C5	O4	121.808
N3	C5	C8	115.310	O4	C5	C8	122.868
C5	C8	H6	106.601	C5	C8	H7	110.046
C5	C8	C12	112.474	H6	C8	H7	106.312
H6	C8	C12	110.076	H7	C8	C12	111.054
C8	C12	H9	110.622	C8	C12	H10	111.088
C8	C12	H11	110.370	H9	C12	H10	108.256
H9	C12	H11	108.859	H10	C12	H11	107.550

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: mPW1PW91/6-31+G**

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	0.333
2	H	0.312
3	N	-0.582
4	O	-0.506
5	C	0.326
6	H	0.199
7	H	0.160
8	C	-0.192
9	H	0.163
10	H	0.177
11	H	0.200
12	C	-0.590

	x	y	z	Total
	-0.736	-3.810	-0.058	3.881
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>	127.926
(<r²>)^1/2	11.310

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)