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	hartrees
Energy at 0K	-287.961726
Energy at 298.15K	-287.971944
HF Energy	-287.961726
Nuclear repulsion energy	238.674538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3593	27.11
2	A	3573	3460	24.95
3	A	3092	2994	52.77
4	A	3087	2989	43.26
5	A	3066	2969	6.21
6	A	3044	2948	20.54
7	A	3029	2933	28.21
8	A	3016	2921	30.48
9	A	3008	2912	13.68
10	A	1756	1700	290.15
11	A	1618	1566	96.16
12	A	1519	1471	5.66
13	A	1511	1463	6.21
14	A	1503	1456	1.71
15	A	1472	1425	6.57
16	A	1420	1375	0.88
17	A	1400	1355	64.76
18	A	1359	1316	27.46
19	A	1318	1277	34.72
20	A	1266	1226	47.32
21	A	1250	1210	16.08
22	A	1132	1096	1.25
23	A	1113	1078	2.28
24	A	1063	1029	1.69
25	A	1045	1012	3.70
26	A	920	891	2.02
27	A	878	850	0.76
28	A	841	814	2.71
29	A	741	718	3.90
30	A	672	651	3.61
31	A	607	587	12.04
32	A	518	502	5.60
33	A	411	398	1.97
34	A	331	321	2.17
35	A	243	236	0.19
36	A	179	174	8.16
37	A	166	161	173.02
38	A	91	88	1.98
39	A	37	36	4.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.731	-0.237	0.008
H2	-2.866	-0.730	0.975
H3	-3.535	0.493	-0.108
H4	-2.854	-0.995	-0.771
C5	-1.362	0.438	-0.083
H6	-1.259	0.951	-1.043
H7	-1.267	1.209	0.684
C8	-0.215	-0.556	0.074
H9	-0.270	-1.331	-0.699
H10	-0.300	-1.078	1.035
N11	2.208	-0.769	-0.080
H12	3.141	-0.397	-0.002
H13	2.081	-1.760	0.037
C14	1.159	0.108	0.021
O15	1.321	1.313	0.042

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0936	1.0921	1.0936	1.5294	2.1637	2.1657	2.5366	2.7846	2.7701	4.9679	5.8740	5.0476	3.9051	4.3388
H2	1.0936		1.7651	1.7656	2.1788	3.0785	2.5301	2.8048	3.1465	2.5904	5.1819	6.0945	5.1395	4.2201	4.7515
H3	1.0921	1.7651		1.7651	2.1742	2.5029	2.5066	3.4864	3.7866	3.7740	5.8798	6.7360	6.0531	4.7116	4.9278
H4	1.0936	1.7656	1.7651		2.1801	2.5304	3.0806	2.8050	2.6069	3.1294	5.1136	6.0735	5.0593	4.2363	4.8394
C5	1.5294	2.1788	2.1742	2.1801		1.0925	1.0915	1.5261	2.1688	2.1631	3.7681	4.5803	4.0869	2.5445	2.8250
H6	2.1637	3.0785	2.5029	2.5304	1.0925		1.7453	2.1466	2.5113	3.0584	3.9878	4.7182	4.4353	2.7729	2.8226
H7	2.1657	2.5301	2.5066	3.0806	1.0915	1.7453		2.1441	3.0597	2.5086	4.0708	4.7417	4.5219	2.7458	2.6692
C8	2.5366	2.8048	3.4864	2.8050	1.5261	2.1466	2.1441		1.0956	1.0968	2.4371	3.3608	2.5931	1.5273	2.4201
H9	2.7846	3.1465	3.7866	2.6069	2.1688	2.5113	3.0597	1.0956		1.7522	2.6150	3.6044	2.5007	2.1520	3.1739
H10	2.7701	2.5904	3.7740	3.1294	2.1631	3.0584	2.5086	1.0968	1.7522		2.7611	3.6570	2.6701	2.1357	3.0544
N11	4.9679	5.1819	5.8798	5.1136	3.7681	3.9878	4.0708	2.4371	2.6150	2.7611		1.0074	1.0057	1.3705	2.2655
H12	5.8740	6.0945	6.7360	6.0735	4.5803	4.7182	4.7417	3.3608	3.6044	3.6570	1.0074		1.7261	2.0454	2.4973
H13	5.0476	5.1395	6.0531	5.0593	4.0869	4.4353	4.5219	2.5931	2.5007	2.6701	1.0057	1.7261		2.0829	3.1650
C14	3.9051	4.2201	4.7116	4.2363	2.5445	2.7729	2.7458	1.5273	2.1520	2.1357	1.3705	2.0454	2.0829		1.2161
O15	4.3388	4.7515	4.9278	4.8394	2.8250	2.8226	2.6692	2.4201	3.1739	3.0544	2.2655	2.4973	3.1650	1.2161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.114	C1	C5	H7	110.331
C1	C5	C8	112.238	H2	C1	H3	107.721
H2	C1	H4	107.656	H2	C1	C5	111.245
H3	C1	H4	107.719	H3	C1	C5	110.969
H4	C1	C5	111.358	C5	C8	H9	110.561
C5	C8	H10	110.035	C5	C8	C14	112.887
H6	C5	H7	106.103	H6	C5	C8	109.000
H7	C5	C8	108.855	C8	C14	N11	114.390
C8	C14	O15	123.412	H9	C8	H10	106.115
H9	C8	C14	109.159	H10	C8	C14	107.825
N11	C14	O15	122.186	H12	N11	H13	118.056
H12	N11	C14	117.870	H13	N11	C14	121.711

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: TPSSh/cc-pVTZ

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	-0.230
2	H	0.067
3	H	0.078
4	H	0.063
5	C	-0.098
6	H	0.064
7	H	0.087
8	C	-0.129
9	H	0.053
10	H	0.080
11	N	-0.223
12	H	0.154
13	H	0.153
14	C	0.227
15	O	-0.347

	x	y	z	Total
	0.235	-3.533	-0.130	3.543
CHELPG
AIM
ESP

	x	y	z
x	10.751	-0.364	-0.231
y	-0.364	8.917	0.036
z	-0.231	0.036	6.937

<r²>	217.081
(<r²>)^1/2	14.734

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)