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	hartrees
Energy at 0K	-250.518759
Energy at 298.15K	-250.510459
HF Energy	-250.714056
Nuclear repulsion energy	219.610007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3025	16.72
2	A	3125	3016	17.21
3	A	3115	3006	33.18
4	A	3107	2998	31.54
5	A	3078	2970	5.19
6	A	3051	2945	11.87
7	A	3042	2936	26.16
8	A	3037	2931	11.13
9	A	3021	2915	3.31
10	A	2356	2273	10.12
11	A	1511	1458	2.28
12	A	1505	1453	6.61
13	A	1499	1447	4.78
14	A	1494	1441	7.18
15	A	1485	1433	0.19
16	A	1417	1367	1.25
17	A	1410	1360	3.38
18	A	1379	1331	0.68
19	A	1344	1297	1.45
20	A	1317	1271	4.22
21	A	1284	1239	1.60
22	A	1186	1145	2.19
23	A	1134	1094	0.14
24	A	1116	1077	4.85
25	A	1042	1006	1.11
26	A	991	956	0.68
27	A	973	939	4.31
28	A	896	864	0.21
29	A	811	782	0.59
30	A	765	738	2.74
31	A	571	551	0.14
32	A	541	522	1.14
33	A	394	381	0.21
34	A	328	317	0.94
35	A	277	267	0.16
36	A	221	213	0.24
37	A	208	201	2.32
38	A	166	160	5.73
39	A	84	81	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-0.304	0.115
N2	-2.588	-0.705	-0.084
C3	-0.049	1.655	-0.149
H4	-0.170	1.699	-1.235
H5	-0.816	2.287	0.305
H6	0.929	2.068	0.109
C7	2.319	-0.423	0.084
H8	2.464	-0.410	1.170
H9	2.998	-1.173	-0.331
H10	2.628	0.551	-0.307
C11	0.871	-0.759	-0.279
H12	0.740	-0.748	-1.368
H13	0.639	-1.778	0.049
C14	-0.166	0.203	0.354
H15	-0.015	0.198	1.442

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1560	2.4652	2.7684	2.6920	3.4107	3.8430	4.1243	4.6246	4.2581	2.4673	2.7412	2.6167	1.4674	2.0692
N2	1.1560		3.4670	3.5989	3.4989	4.4826	4.9177	5.2130	5.6109	5.3694	3.4643	3.5673	3.4029	2.6233	3.1242
C3	2.4652	3.4670		1.0940	1.0926	1.0922	3.1592	3.5097	4.1614	2.9003	2.5868	2.8078	3.5069	1.5415	2.1576
H4	2.7684	3.5989	1.0940		1.7707	1.7745	3.5268	4.1436	4.3707	3.1636	2.8354	2.6142	3.7937	2.1827	3.0731
H5	2.6920	3.4989	1.0926	1.7707		1.7698	4.1501	4.3337	5.1891	3.9056	3.5308	3.7989	4.3252	2.1844	2.5101
H6	3.4107	4.4826	1.0922	1.7745	1.7698		2.8528	3.1022	3.8704	2.3158	2.8543	3.1851	3.8574	2.1768	2.4834
C7	3.8430	4.9177	3.1592	3.5268	4.1501	2.8528		1.0958	1.0938	1.0938	1.5306	2.1692	2.1586	2.5762	2.7705
H8	4.1243	5.2130	3.5097	4.1436	4.3337	3.1022	1.0958		1.7670	1.7699	2.1818	3.0862	2.5413	2.8204	2.5664
H9	4.6246	5.6109	4.1614	4.3707	5.1891	3.8704	1.0938	1.7670		1.7630	2.1681	2.5205	2.4651	3.5171	3.7551
H10	4.2581	5.3694	2.9003	3.1636	3.9056	2.3158	1.0938	1.7699	1.7630		2.1919	2.5246	3.0830	2.8917	3.1889
C11	2.4673	3.4643	2.5868	2.8354	3.5308	2.8543	1.5306	2.1818	2.1681	2.1919		1.0963	1.0950	1.5488	2.1589
H12	2.7412	3.5673	2.8078	2.6142	3.7989	3.1851	2.1692	3.0862	2.5205	2.5246	1.0963		1.7542	2.1648	3.0589
H13	2.6167	3.4029	3.5069	3.7937	4.3252	3.8574	2.1586	2.5413	2.4651	3.0830	1.0950	1.7542		2.1592	2.5041
C14	1.4674	2.6233	1.5415	2.1827	2.1844	2.1768	2.5762	2.8204	3.5171	2.8917	1.5488	2.1648	2.1592		1.0985
H15	2.0692	3.1242	2.1576	3.0731	2.5101	2.4834	2.7705	2.5664	3.7551	3.1889	2.1589	3.0589	2.5041	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.871	C1	C14	C11	109.673
C1	C14	H15	106.443	N2	C1	C14	178.390
C3	C14	C11	113.754	C3	C14	H15	108.588
H4	C3	H5	108.169	H4	C3	H6	108.479
H4	C3	C14	110.697	H5	C3	H6	108.147
H5	C3	C14	110.920	H6	C3	C14	110.339
C7	C11	H12	110.116	C7	C11	H13	109.448
C7	C11	C14	113.453	H8	C7	H9	107.630
H8	C7	H10	107.916	H8	C7	C11	111.247
H9	C7	H10	107.453	H9	C7	C11	110.265
H10	C7	C11	112.140	C11	C14	H15	108.234
H12	C11	H13	106.477	H12	C11	C14	108.669
H13	C11	C14	108.428

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

using model chemistry: G4

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	0.264
2	N	-0.324
3	C	-0.390
4	H	0.136
5	H	0.139
6	H	0.128
7	C	-0.398
8	H	0.120
9	H	0.126
10	H	0.125
11	C	-0.167
12	H	0.117
13	H	0.121
14	C	-0.122
15	H	0.125

	x	y	z	Total
	3.817	1.308	0.482	4.064
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>	199.485
(<r²>)^1/2	14.124

All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)