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	hartrees
Energy at 0K	-209.047946
Energy at 298.15K	-209.055321
HF Energy	-209.047946
Nuclear repulsion energy	159.352819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3037	7.17
2	A'	3079	3029	14.86
3	A'	2994	2945	9.32
4	A'	2983	2934	0.55
5	A'	2306	2268	4.80
6	A'	1507	1482	20.69
7	A'	1499	1474	17.68
8	A'	1404	1381	13.22
9	A'	1336	1314	2.00
10	A'	1186	1166	5.80
11	A'	1130	1111	11.64
12	A'	942	926	3.91
13	A'	789	776	0.64
14	A'	588	578	1.84
15	A'	358	352	0.18
16	A'	297	292	0.59
17	A'	236	232	0.89
18	A"	3086	3036	7.23
19	A"	3075	3025	0.01
20	A"	2992	2943	6.79
21	A"	1482	1458	0.99
22	A"	1482	1457	7.85
23	A"	1386	1363	23.11
24	A"	1285	1264	0.12
25	A"	1123	1105	3.64
26	A"	977	961	0.13
27	A"	938	923	7.00
28	A"	611	601	0.37
29	A"	236	232	0.04
30	A"	208	204	2.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.204	0.000
C2	-0.113	-1.065	0.000
C3	-0.419	0.350	0.000
C4	0.153	1.012	1.257
C5	0.153	1.012	-1.257
H6	-1.523	0.463	0.000
H7	-0.100	2.087	1.252
H8	-0.251	0.553	2.175
H9	1.253	0.910	1.263
H10	-0.100	2.087	-1.252
H11	-0.251	0.553	-2.175
H12	1.253	0.910	-1.263

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1699	2.6174	3.4531	3.4531	3.1497	4.4769	3.5348	3.5351	4.4769	3.5348	3.5351
C2	1.1699		1.4476	2.4423	2.4423	2.0786	3.3912	2.7141	2.7124	3.3912	2.7141	2.7124
C3	2.6174	1.4476		1.5313	1.5313	1.1097	2.1642	2.1905	2.1678	2.1642	2.1905	2.1678
C4	3.4531	2.4423	1.5313		2.5138	2.1655	1.1041	1.1028	1.1042	2.7407	3.4856	2.7508
C5	3.4531	2.4423	1.5313	2.5138		2.1655	2.7407	3.4856	2.7508	1.1041	1.1028	1.1042
H6	3.1497	2.0786	1.1097	2.1655	2.1655		2.4954	2.5207	3.0813	2.4954	2.5207	3.0813
H7	4.4769	3.3912	2.1642	1.1041	2.7407	2.4954		1.7964	1.7934	2.5031	3.7568	3.0881
H8	3.5348	2.7141	2.1905	1.1028	3.4856	2.5207	1.7964		1.7944	3.7568	4.3492	3.7685
H9	3.5351	2.7124	2.1678	1.1042	2.7508	3.0813	1.7934	1.7944		3.0881	3.7685	2.5251
H10	4.4769	3.3912	2.1642	2.7407	1.1041	2.4954	2.5031	3.7568	3.0881		1.7964	1.7934
H11	3.5348	2.7141	2.1905	3.4856	1.1028	2.5207	3.7568	4.3492	3.7685	1.7964		1.7944
H12	3.5351	2.7124	2.1678	2.7508	1.1042	3.0813	3.0881	3.7685	2.5251	1.7934	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.032	C2	C3	C4	110.109
C2	C3	C5	110.109	C2	C3	H6	108.013
C3	C4	H7	109.341	C3	C4	H8	111.486
C3	C4	H9	109.615	C3	C5	H10	109.341
C3	C5	H11	111.486	C3	C5	H12	109.615
C4	C3	C5	110.330	C4	C3	H6	109.117
C5	C3	H6	109.117	H7	C4	H8	108.969
H7	C4	H9	108.597	H8	C4	H9	108.781
H10	C5	H11	108.969	H10	C5	H12	108.597
H11	C5	H12	108.781

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: LSDA/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
1	N	-0.444
2	C	0.360
3	C	-0.396
4	C	-0.590
5	C	-0.590
6	H	0.273
7	H	0.225
8	H	0.236
9	H	0.232
10	H	0.225
11	H	0.236
12	H	0.232

	x	y	z	Total
	-0.618	3.654	0.000	3.706
CHELPG
AIM
ESP

	x	y	z
x	5.127	-0.359	0.000
y	-0.359	7.743	0.000
z	0.000	0.000	5.724

<r²>	127.389
(<r²>)^1/2	11.287

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)