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	hartrees
Energy at 0K	-286.073208
Energy at 298.15K	-286.084051
Nuclear repulsion energy	239.853691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3576	46.50
2	A	3802	3453	45.44
3	A	3258	2958	72.36
4	A	3247	2949	53.37
5	A	3224	2928	12.39
6	A	3207	2912	12.71
7	A	3204	2909	16.72
8	A	3169	2878	43.77
9	A	3164	2873	20.03
10	A	1973	1791	379.45
11	A	1756	1595	126.00
12	A	1609	1461	6.55
13	A	1596	1449	6.21
14	A	1589	1443	1.73
15	A	1571	1427	5.17
16	A	1559	1416	74.15
17	A	1525	1385	8.69
18	A	1463	1328	49.23
19	A	1428	1297	0.56
20	A	1359	1234	91.27
21	A	1350	1226	0.32
22	A	1231	1118	2.89
23	A	1210	1098	2.21
24	A	1172	1064	5.58
25	A	1120	1017	3.10
26	A	994	903	2.13
27	A	957	869	3.09
28	A	915	830	1.05
29	A	808	734	9.10
30	A	675	613	30.51
31	A	665	604	16.32
32	A	528	479	16.18
33	A	469	426	5.24
34	A	369	335	8.98
35	A	345	313	225.13
36	A	266	242	0.04
37	A	195	177	8.89
38	A	109	99	0.56
39	A	44	40	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.726	-0.241	0.005
H2	2.852	-0.939	-0.829
H3	3.532	0.493	-0.054
H4	2.859	-0.806	0.932
C5	1.363	0.443	-0.041
H6	1.273	1.157	0.779
H7	1.269	1.027	-0.959
C8	0.209	-0.550	0.036
H9	0.274	-1.140	0.958
H10	0.260	-1.270	-0.787
N11	-2.207	-0.760	-0.077
H12	-3.115	-0.373	0.083
H13	-2.079	-1.721	0.154
C14	-1.157	0.107	0.006
O15	-1.315	1.293	0.028

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0938	1.0919	1.0939	1.5258	2.1601	2.1590	2.5359	2.7802	2.7871	4.9612	5.8435	5.0298	3.8993	4.3228
H2	1.0938		1.7641	1.7656	2.1783	3.0771	2.5275	2.8075	3.1432	2.6138	5.1179	6.0630	5.0882	4.2271	4.8040
H3	1.0919	1.7641		1.7641	2.1699	2.4978	2.4958	3.4839	3.7823	3.7888	5.8746	6.7052	6.0355	4.7060	4.9137
H4	1.0939	1.7656	1.7641		2.1780	2.5279	3.0763	2.8086	2.6066	3.1506	5.1659	6.0496	5.0816	4.2217	4.7586
C5	1.5258	2.1783	2.1699	2.1780		1.0912	1.0919	1.5240	2.1651	2.1695	3.7674	4.5538	4.0700	2.5432	2.8108
H6	2.1601	3.0771	2.4978	2.5279	1.0912		1.7425	2.1439	2.5104	3.0606	4.0640	4.6991	4.4615	2.7576	2.6983
H7	2.1590	2.5275	2.4958	3.0763	1.0919	1.7425		2.1444	3.0589	2.5146	4.0061	4.7185	4.4714	2.7680	2.7785
C8	2.5359	2.8075	3.4839	2.8086	1.5240	2.1439	2.1444		1.0961	1.0945	2.4283	3.3297	2.5730	1.5172	2.3917
H9	2.7802	3.1432	3.7823	2.6066	2.1651	2.5104	3.0589	1.0961		1.7498	2.7152	3.5830	2.5532	2.1235	3.0503
H10	2.7871	2.6138	3.7888	3.1506	2.1695	3.0606	2.5146	1.0945	1.7498		2.6173	3.5988	2.5607	2.1296	3.1164
N11	4.9612	5.1179	5.8746	5.1659	3.7674	4.0640	4.0061	2.4283	2.7152	2.6173		0.9996	0.9973	1.3641	2.2400
H12	5.8435	6.0630	6.7052	6.0496	4.5538	4.6991	4.7185	3.3297	3.5830	3.5988	0.9996		1.7016	2.0175	2.4533
H13	5.0298	5.0882	6.0355	5.0816	4.0700	4.4615	4.4714	2.5730	2.5532	2.5607	0.9973	1.7016		2.0528	3.1113
C14	3.8993	4.2271	4.7060	4.2217	2.5432	2.7576	2.7680	1.5172	2.1235	2.1296	1.3641	2.0175	2.0528		1.1957
O15	4.3228	4.8040	4.9137	4.7586	2.8108	2.6983	2.7785	2.3917	3.0503	3.1164	2.2400	2.4533	3.1113	1.1957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.155	C1	C5	H7	110.029
C1	C5	C8	112.504	H2	C1	H3	107.636
H2	C1	H4	107.628	H2	C1	C5	111.454
H3	C1	H4	107.625	H3	C1	C5	110.891
H4	C1	C5	111.420	C5	C8	H9	110.387
C5	C8	H10	110.828	C5	C8	C14	113.492
H6	C5	H7	105.919	H6	C5	C8	109.006
H7	C5	C8	109.005	C8	C14	N11	114.775
C8	C14	O15	123.239	H9	C8	H10	106.029
H9	C8	C14	107.606	H10	C8	C14	108.168
N11	C14	O15	121.972	H12	N11	H13	116.880
H12	N11	C14	116.345	H13	N11	C14	119.956

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HF/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	CHELPG
1	C	-0.030	-0.185
2	H	0.026	0.029
3	H	0.034	0.039
4	H	0.025	0.038
5	C	-0.076	0.241
6	H	0.044	-0.039
7	H	0.041	-0.033
8	C	-0.098	-0.200
9	H	0.048	0.030
10	H	0.050	0.057
11	N	-0.221	-0.945
12	H	0.121	0.398
13	H	0.112	0.368
14	C	0.303	0.828
15	O	-0.379	-0.627

	x	y	z	Total
	-0.060	-3.572	0.586	3.620
CHELPG
AIM
ESP

	x	y	z
x	8.524	0.210	-0.003
y	0.210	7.706	-0.015
z	-0.003	-0.015	5.803

<r²>	217.017
(<r²>)^1/2	14.732

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)