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	hartrees
Energy at 0K	-35.719102
Energy at 298.15K	-35.726619
HF Energy	-35.719102
Nuclear repulsion energy	86.673625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2964	65.51
2	A'	3273	2957	73.76
3	A'	3231	2919	3.51
4	A'	3197	2888	26.86
5	A'	2546	2300	17.06
6	A'	1639	1481	8.55
7	A'	1631	1473	5.64
8	A'	1562	1411	2.02
9	A'	1474	1332	11.14
10	A'	1292	1168	2.90
11	A'	1221	1103	5.22
12	A'	984	889	0.88
13	A'	806	728	4.20
14	A'	590	533	1.40
15	A'	373	337	0.50
16	A'	307	278	1.70
17	A'	240	217	2.41
18	A"	3276	2960	28.38
19	A"	3266	2950	1.95
20	A"	3192	2883	30.83
21	A"	1620	1464	2.94
22	A"	1618	1462	0.03
23	A"	1542	1393	0.86
24	A"	1452	1312	0.43
25	A"	1223	1105	2.08
26	A"	1043	942	0.28
27	A"	1011	914	0.75
28	A"	620	560	0.03
29	A"	238	215	0.02
30	A"	207	187	6.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.398	-2.174	0.000
C2	0.030	-1.097	0.000
C3	-0.443	0.316	0.000
C4	0.030	1.030	1.281
C5	0.030	1.030	-1.281
H6	-1.529	0.270	0.000
H7	-0.356	2.045	1.294
H8	-0.324	0.517	2.170
H9	1.114	1.075	1.321
H10	-0.356	2.045	-1.294
H11	-0.324	0.517	-2.170
H12	1.114	1.075	-1.321

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1381	2.6281	3.4695	3.4695	3.1120	4.4767	3.5309	3.5793	4.4767	3.5309	3.5793
C2	1.1381		1.4901	2.4824	2.4824	2.0731	3.4196	2.7269	2.7634	3.4196	2.7269	2.7634
C3	2.6281	1.4901		1.5406	1.5406	1.0862	2.1611	2.1821	2.1785	2.1611	2.1821	2.1785
C4	3.4695	2.4824	1.5406		2.5617	2.1553	1.0864	1.0852	1.0859	2.7945	3.5061	2.8192
C5	3.4695	2.4824	1.5406	2.5617		2.1553	2.7945	3.5061	2.8192	1.0864	1.0852	1.0859
H6	3.1120	2.0731	1.0862	2.1553	2.1553		2.4895	2.4938	3.0619	2.4895	2.4938	3.0619
H7	4.4767	3.4196	2.1611	1.0864	2.7945	2.4895		1.7616	1.7618	2.5877	3.7857	3.1529
H8	3.5309	2.7269	2.1821	1.0852	3.5061	2.4938	1.7616		1.7603	3.7857	4.3390	3.8162
H9	3.5793	2.7634	2.1785	1.0859	2.8192	3.0619	1.7618	1.7603		3.1529	3.8162	2.6422
H10	4.4767	3.4196	2.1611	2.7945	1.0864	2.4895	2.5877	3.7857	3.1529		1.7616	1.7618
H11	3.5309	2.7269	2.1821	3.5061	1.0852	2.4938	3.7857	4.3390	3.8162	1.7616		1.7603
H12	3.5793	2.7634	2.1785	2.8192	1.0859	3.0619	3.1529	3.8162	2.6422	1.7618	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.650	C2	C3	C4	109.976
C2	C3	C5	109.976	C2	C3	H6	106.098
C3	C4	H7	109.491	C3	C4	H8	111.221
C3	C4	H9	110.897	C3	C5	H10	109.491
C3	C5	H11	111.221	C3	C5	H12	110.897
C4	C3	C5	112.488	C4	C3	H6	109.046
C5	C3	H6	109.046	H7	C4	H8	108.421
H7	C4	H9	108.388	H8	C4	H9	108.341
H10	C5	H11	108.421	H10	C5	H12	108.388
H11	C5	H12	108.341

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

using model chemistry: HF/CEP-121G*

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	-0.085
2	C	-0.144
3	C	0.037
4	C	-0.551
5	C	-0.551
6	H	0.196
7	H	0.183
8	H	0.192
9	H	0.175
10	H	0.183
11	H	0.192
12	H	0.175

	x	y	z	Total
	-1.251	4.136	0.000	4.321
CHELPG
AIM
ESP

	x	y	z
x	5.839	-0.572	0.000
y	-0.572	8.060	0.000
z	0.000	0.000	6.325

<r²>	105.912
(<r²>)^1/2	10.291

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

using model chemistry: HF/CEP-121G*

States and conformations

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