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	hartrees
Energy at 0K	-287.728782
Energy at 298.15K	-287.738954
Nuclear repulsion energy	239.701672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3618	35.82
2	A	3635	3482	36.26
3	A	3136	3003	30.68
4	A	3133	3001	45.33
5	A	3109	2978	1.57
6	A	3079	2949	13.50
7	A	3071	2941	18.68
8	A	3047	2918	26.65
9	A	3036	2907	14.08
10	A	1826	1749	264.67
11	A	1611	1543	121.82
12	A	1502	1438	4.45
13	A	1494	1430	6.10
14	A	1482	1420	3.45
15	A	1455	1393	5.32
16	A	1415	1355	86.39
17	A	1404	1344	1.81
18	A	1356	1298	35.70
19	A	1317	1261	8.95
20	A	1252	1199	44.83
21	A	1241	1188	1.28
22	A	1139	1090	0.25
23	A	1107	1060	1.39
24	A	1084	1038	0.71
25	A	1059	1014	2.03
26	A	936	896	1.99
27	A	881	844	0.66
28	A	844	808	2.94
29	A	743	712	6.72
30	A	650	623	4.24
31	A	613	587	13.00
32	A	511	489	3.61
33	A	420	402	1.81
34	A	340	325	3.17
35	A	248	237	0.10
36	A	180	172	9.00
37	A	150	144	183.37
38	A	96	92	0.71
39	A	26	25	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	-2.717	-0.218	0.031
H2	-2.848	-0.572	1.058
H3	-3.514	0.500	-0.176
H4	-2.865	-1.076	-0.632
C5	-1.346	0.409	-0.166
H6	-1.246	0.787	-1.187
H7	-1.218	1.277	0.484
C8	-0.211	-0.564	0.115
H9	-0.247	-1.420	-0.568
H10	-0.314	-0.979	1.125
N11	2.200	-0.751	-0.093
H12	3.129	-0.371	-0.069
H13	2.083	-1.746	-0.067
C14	1.150	0.106	0.031
O15	1.298	1.308	0.077

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0939	1.0920	1.0939	1.5208	2.1583	2.1655	2.5310	2.8114	2.7483	4.9476	5.8494	5.0382	3.8811	4.2963
H2	1.0939		1.7644	1.7635	2.1717	3.0746	2.5312	2.8005	3.1822	2.5678	5.1809	6.0860	5.1920	4.1834	4.6574
H3	1.0920	1.7644		1.7640	2.1698	2.4993	2.5115	3.4814	3.8090	3.7575	5.8495	6.7005	6.0311	4.6850	4.8860
H4	1.0939	1.7635	1.7640		2.1743	2.5289	3.0810	2.8036	2.6408	3.0992	5.1034	6.0613	5.0243	4.2372	4.8492
C5	1.5208	2.1717	2.1698	2.1743		1.0939	1.0921	1.5201	2.1708	2.1581	3.7313	4.5434	4.0505	2.5220	2.8034
H6	2.1583	3.0746	2.4993	2.5289	1.0939		1.7417	2.1425	2.5004	3.0556	3.9292	4.6623	4.3305	2.7735	2.8889
H7	2.1655	2.5312	2.5115	3.0810	1.0921	1.7417		2.1306	3.0536	2.5144	4.0166	4.6823	4.5103	2.6811	2.5496
C8	2.5310	2.8005	3.4814	2.8036	1.5201	2.1425	2.1306		1.0957	1.0974	2.4275	3.3511	2.5873	1.5194	2.4049
H9	2.8114	3.1822	3.8090	2.6408	2.1708	2.5004	3.0536	1.0957		1.7508	2.5808	3.5706	2.4052	2.1537	3.2010
H10	2.7483	2.5678	3.7575	3.0992	2.1581	3.0556	2.5144	1.0974	1.7508		2.8029	3.6947	2.7845	2.1254	2.9882
N11	4.9476	5.1809	5.8495	5.1034	3.7313	3.9292	4.0166	2.4275	2.5808	2.8029		1.0044	1.0022	1.3607	2.2544
H12	5.8494	6.0860	6.7005	6.0613	4.5434	4.6623	4.6823	3.3511	3.5706	3.6947	1.0044		1.7282	2.0380	2.4884
H13	5.0382	5.1920	6.0311	5.0243	4.0505	4.3305	4.5103	2.5873	2.4052	2.7845	1.0022	1.7282		2.0756	3.1566
C14	3.8811	4.1834	4.6850	4.2372	2.5220	2.7735	2.6811	1.5194	2.1537	2.1254	1.3607	2.0380	2.0756		1.2124
O15	4.2963	4.6574	4.8860	4.8492	2.8034	2.8889	2.5496	2.4049	3.2010	2.9882	2.2544	2.4884	3.1566	1.2124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.196	C1	C5	H7	110.876
C1	C5	C8	112.676	H2	C1	H3	107.639
H2	C1	H4	107.433	H2	C1	C5	111.261
H3	C1	H4	107.604	H3	C1	C5	111.227
H4	C1	C5	111.477	C5	C8	H9	111.132
C5	C8	H10	110.024	C5	C8	C14	112.145
H6	C5	H7	105.639	H6	C5	C8	109.002
H7	C5	C8	108.182	C8	C14	N11	114.774
C8	C14	O15	122.970	H9	C8	H10	105.934
H9	C8	C14	109.828	H10	C8	C14	107.529
N11	C14	O15	122.254	H12	N11	H13	118.915
H12	N11	C14	118.240	H13	N11	C14	122.169

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.410
2	H	0.122
3	H	0.127
4	H	0.120
5	C	-0.187
6	H	0.121
7	H	0.138
8	C	-0.330
9	H	0.117
10	H	0.135
11	N	-0.565
12	H	0.271
13	H	0.268
14	C	0.442
15	O	-0.371

	x	y	z	Total
	0.417	-3.401	0.033	3.427
CHELPG
AIM
ESP

	x	y	z
x	9.582	-0.331	-0.103
y	-0.331	8.108	0.034
z	-0.103	0.034	6.090

<r²>	215.255
(<r²>)^1/2	14.672

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)