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	hartrees
Energy at 0K	-247.650786
Energy at 298.15K	-247.660748
Nuclear repulsion energy	220.608052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	2981	22.38
2	A	3280	2970	35.58
3	A	3275	2966	34.49
4	A	3262	2954	26.21
5	A	3248	2941	3.22
6	A	3229	2924	2.66
7	A	3217	2913	5.09
8	A	3214	2910	18.25
9	A	3201	2899	20.01
10	A	2580	2336	8.14
11	A	1683	1524	5.02
12	A	1674	1516	13.60
13	A	1669	1512	11.36
14	A	1666	1509	4.89
15	A	1653	1497	0.84
16	A	1584	1435	7.70
17	A	1575	1426	6.58
18	A	1524	1380	0.96
19	A	1477	1338	0.79
20	A	1474	1335	0.38
21	A	1419	1285	0.08
22	A	1306	1182	2.14
23	A	1245	1127	12.68
24	A	1235	1118	2.07
25	A	1100	996	4.02
26	A	1081	979	1.43
27	A	1045	946	4.65
28	A	948	859	0.72
29	A	892	807	2.26
30	A	826	748	3.48
31	A	662	600	0.25
32	A	613	555	2.22
33	A	431	390	0.87
34	A	371	336	0.67
35	A	308	279	0.47
36	A	240	217	1.28
37	A	229	207	0.50
38	A	199	180	4.96
39	A	95	86	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.308	0.119
N2	-2.571	-0.697	-0.083
C3	-0.056	1.645	-0.152
H4	-0.185	1.664	-1.227
H5	-0.816	2.271	0.299
H6	0.913	2.058	0.092
C7	2.317	-0.413	0.091
H8	2.440	-0.429	1.169
H9	2.995	-1.144	-0.335
H10	2.610	0.563	-0.275
C11	0.866	-0.754	-0.296
H12	0.743	-0.700	-1.372
H13	0.648	-1.771	0.007
C14	-0.166	0.194	0.369
H15	-0.006	0.186	1.442

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1400	2.4554	2.7352	2.6795	3.3936	3.8377	4.0978	4.6134	4.2384	2.4616	2.7375	2.6171	1.4649	2.0693
N2	1.1400		3.4377	3.5465	3.4699	4.4459	4.8998	5.1725	5.5901	5.3359	3.4444	3.5561	3.3950	2.6049	3.1120
C3	2.4554	3.4377		1.0832	1.0828	1.0816	3.1507	3.5037	4.1378	2.8800	2.5739	2.7617	3.4917	1.5458	2.1618
H4	2.7352	3.5465	1.0832		1.7596	1.7613	3.5091	4.1247	4.3355	3.1519	2.7961	2.5441	3.7442	2.1702	3.0567
H5	2.6795	3.4699	1.0828	1.7596		1.7542	4.1306	4.3180	5.1561	3.8707	3.5116	3.7484	4.3090	2.1776	2.5119
H6	3.3936	4.4459	1.0816	1.7613	1.7542		2.8422	3.1106	3.8431	2.2911	2.8389	3.1273	3.8395	2.1719	2.4852
C7	3.8377	4.8998	3.1507	3.5091	4.1306	2.8422		1.0849	1.0838	1.0826	1.5399	2.1678	2.1534	2.5711	2.7539
H8	4.0978	5.1725	3.5037	4.1247	4.3180	3.1106	1.0849		1.7547	1.7593	2.1746	3.0672	2.5226	2.7961	2.5375
H9	4.6134	5.5901	4.1378	4.3355	5.1561	3.8431	1.0838	1.7547		1.7507	2.1650	2.5189	2.4536	3.5038	3.7329
H10	4.2384	5.3359	2.8800	3.1519	3.8707	2.2911	1.0826	1.7593	1.7507		2.1853	2.5070	3.0622	2.8733	3.1522
C11	2.4616	3.4444	2.5739	2.7961	3.5116	2.8389	1.5399	2.1746	2.1650	2.1853		1.0841	1.0838	1.5507	2.1598
H12	2.7375	3.5561	2.7617	2.5441	3.7484	3.1273	2.1678	3.0672	2.5189	2.5070	1.0841		1.7485	2.1577	3.0438
H13	2.6171	3.3950	3.4917	3.7442	4.3090	3.8395	2.1534	2.5226	2.4536	3.0622	1.0838	1.7485		2.1574	2.5133
C14	1.4649	2.6049	1.5458	2.1702	2.1776	2.1719	2.5711	2.7961	3.5038	2.8733	1.5507	2.1577	2.1574		1.0850
H15	2.0693	3.1120	2.1618	3.0567	2.5119	2.4852	2.7539	2.5375	3.7329	3.1522	2.1598	3.0438	2.5133	1.0850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.256	C1	C14	C11	109.400
C1	C14	H15	107.561	N2	C1	C14	179.588
C3	C14	C11	112.453	C3	C14	H15	109.270
H4	C3	H5	108.659	H4	C3	H6	108.899
H4	C3	C14	110.032	H5	C3	H6	108.293
H5	C3	C14	110.646	H6	C3	C14	110.260
C7	C11	H12	110.197	C7	C11	H13	109.081
C7	C11	C14	112.589	H8	C7	H9	108.012
H8	C7	H10	108.516	H8	C7	C11	110.690
H9	C7	H10	107.818	H9	C7	C11	109.993
H10	C7	C11	111.691	C11	C14	H15	108.778
H12	C11	H13	107.522	H12	C11	C14	108.659
H13	C11	C14	108.654

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

using model chemistry: HF/3-21G

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	ESP
1	C	0.380	0.242	0.344
2	N	-0.518	-0.477	-0.485
3	C	-0.550	-0.194	-0.342
4	H	0.220	0.056	0.115
5	H	0.226	0.056	0.109
6	H	0.220	0.048	0.107
7	C	-0.597	-0.172	-0.268
8	H	0.204	0.037	0.082
9	H	0.216	0.055	0.085
10	H	0.209	0.039	0.079
11	C	-0.385	0.085	-0.030
12	H	0.227	-0.008	0.058
13	H	0.234	-0.013	0.039
14	C	-0.362	0.257	0.035
15	H	0.275	-0.012	0.072

	x	y	z	Total
	3.871	1.343	0.502	4.128
CHELPG	3.998	1.406	0.527	4.271
AIM
ESP	3.873	1.360	0.499	4.135

	x	y	z
x	8.945	0.432	0.249
y	0.432	6.860	0.099
z	0.249	0.099	6.085

<r²>	198.566
(<r²>)^1/2	14.091

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

using model chemistry: HF/3-21G

States and conformations

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