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	hartrees
Energy at 0K	-287.815297
Energy at 298.15K	-287.825609
Nuclear repulsion energy	238.891356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3614	37.92
2	A	3626	3475	35.51
3	A	3141	3010	42.59
4	A	3138	3007	35.80
5	A	3114	2984	6.48
6	A	3090	2961	15.21
7	A	3073	2945	22.42
8	A	3049	2922	31.62
9	A	3044	2917	13.83
10	A	1787	1713	330.74
11	A	1621	1553	125.84
12	A	1489	1427	8.22
13	A	1478	1416	7.61
14	A	1472	1411	2.03
15	A	1446	1386	13.85
16	A	1424	1364	83.63
17	A	1398	1339	2.93
18	A	1355	1298	30.89
19	A	1313	1258	20.54
20	A	1256	1203	36.97
21	A	1241	1189	3.22
22	A	1140	1092	0.76
23	A	1113	1067	1.26
24	A	1085	1040	0.73
25	A	1063	1019	3.15
26	A	941	901	2.27
27	A	880	844	0.73
28	A	856	820	2.43
29	A	746	715	5.25
30	A	665	638	4.30
31	A	612	586	12.29
32	A	524	502	6.66
33	A	426	408	2.32
34	A	342	328	2.54
35	A	245	235	0.38
36	A	201	193	175.55
37	A	182	175	11.56
38	A	86	83	1.41
39	A	36	34	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	-2.724	-0.204	0.035
H2	-2.869	-0.372	1.111
H3	-3.519	0.471	-0.307
H4	-2.867	-1.168	-0.473
C5	-1.349	0.382	-0.251
H6	-1.240	0.577	-1.327
H7	-1.233	1.353	0.246
C8	-0.217	-0.529	0.206
H9	-0.252	-1.491	-0.327
H10	-0.336	-0.764	1.275
N11	2.181	-0.773	-0.132
H12	3.120	-0.410	-0.175
H13	2.039	-1.768	-0.162
C14	1.153	0.104	0.050
O15	1.339	1.308	0.104

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0988	1.0970	1.0989	1.5226	2.1608	2.1665	2.5334	2.8104	2.7491	4.9408	5.8515	5.0166	3.8893	4.3362
H2	1.0988		1.7720	1.7732	2.1763	3.0821	2.5298	2.8066	3.1894	2.5692	5.2166	6.1260	5.2592	4.1869	4.6418
H3	1.0970	1.7720		1.7718	2.1726	2.4992	2.5117	3.4870	3.8105	3.7628	5.8363	6.6980	5.9928	4.6994	4.9464
H4	1.0989	1.7732	1.7718		2.1817	2.5346	3.0894	2.8086	2.6388	3.1027	5.0748	6.0420	4.9517	4.2486	4.9150
C5	1.5226	2.1763	2.1726	2.1817		1.0989	1.0963	1.5229	2.1722	2.1613	3.7157	4.5389	4.0129	2.5348	2.8647
H6	2.1608	3.0821	2.4992	2.5346	1.0989		1.7538	2.1490	2.5007	3.0643	3.8666	4.6160	4.1954	2.8007	3.0385
H7	2.1665	2.5298	2.5117	3.0894	1.0963	1.7538		2.1388	3.0623	2.5193	4.0391	4.7150	4.5392	2.6998	2.5760
C8	2.5334	2.8066	3.4870	2.8086	1.5229	2.1490	2.1388		1.0999	1.1017	2.4344	3.3612	2.5997	1.5177	2.4105
H9	2.8104	3.1894	3.8105	2.6388	2.1722	2.5007	3.0623	1.0999		1.7616	2.5442	3.5441	2.3131	2.1586	3.2488
H10	2.7491	2.5692	3.7628	3.1027	2.1613	3.0643	2.5193	1.1017	1.7616		2.8837	3.7646	2.9515	2.1148	2.9109
N11	4.9408	5.2166	5.8363	5.0748	3.7157	3.8666	4.0391	2.4344	2.5442	2.8837		1.0075	1.0053	1.3634	2.2575
H12	5.8515	6.1260	6.6980	6.0420	4.5389	4.6160	4.7150	3.3612	3.5441	3.7646	1.0075		1.7354	2.0456	2.4907
H13	5.0166	5.2592	5.9928	4.9517	4.0129	4.1954	4.5392	2.5997	2.3131	2.9515	1.0053	1.7354		2.0813	3.1658
C14	3.8893	4.1869	4.6994	4.2486	2.5348	2.8007	2.6998	1.5177	2.1586	2.1148	1.3634	2.0456	2.0813		1.2200
O15	4.3362	4.6418	4.9464	4.9150	2.8647	3.0385	2.5760	2.4105	3.2488	2.9109	2.2575	2.4907	3.1658	1.2200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.972	C1	C5	H7	110.580
C1	C5	C8	112.578	H2	C1	H3	107.614
H2	C1	H4	107.580	H2	C1	C5	111.210
H3	C1	H4	107.584	H3	C1	C5	111.021
H4	C1	C5	111.638	C5	C8	H9	110.800
C5	C8	H10	109.827	C5	C8	C14	112.953
H6	C5	H7	106.058	H6	C5	C8	109.032
H7	C5	C8	108.392	C8	C14	N11	115.230
C8	C14	O15	123.036	H9	C8	H10	106.281
H9	C8	C14	110.085	H10	C8	C14	106.596
N11	C14	O15	121.722	H12	N11	H13	119.133
H12	N11	C14	118.492	H13	N11	C14	122.244

All results from a given calculation for C₄H₉NO (Butanamide)

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	C	0.445
2	H	-0.120
3	H	-0.120
4	H	-0.120
5	C	0.556
6	H	-0.268
7	H	-0.245
8	C	0.441
9	H	-0.304
10	H	-0.139
11	N	-0.029
12	H	-0.054
13	H	-0.055
14	C	0.621
15	O	-0.610

	x	y	z	Total
	0.081	-3.636	-0.161	3.640
CHELPG
AIM
ESP

	x	y	z
x	11.158	-0.308	-0.189
y	-0.308	9.531	-0.004
z	-0.189	-0.004	7.559

<r²>	217.212
(<r²>)^1/2	14.738

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)