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	hartrees
Energy at 0K	-210.175225
Energy at 298.15K	-210.182686
HF Energy	-210.175225
Nuclear repulsion energy	159.002100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3010	17.64
2	A'	3164	3005	23.05
3	A'	3091	2935	2.66
4	A'	3083	2928	10.45
5	A'	2368	2248	4.52
6	A'	1574	1495	17.60
7	A'	1567	1488	11.89
8	A'	1473	1399	8.09
9	A'	1394	1324	2.12
10	A'	1225	1164	6.23
11	A'	1176	1116	12.00
12	A'	946	899	1.35
13	A'	790	750	0.47
14	A'	598	568	1.89
15	A'	366	347	0.16
16	A'	304	288	0.85
17	A'	241	229	0.85
18	A"	3167	3008	10.26
19	A"	3160	3001	1.05
20	A"	3081	2926	12.62
21	A"	1553	1475	3.96
22	A"	1552	1474	2.60
23	A"	1454	1381	12.71
24	A"	1344	1277	0.05
25	A"	1146	1088	3.84
26	A"	1000	950	0.16
27	A"	977	928	5.12
28	A"	627	595	0.40
29	A"	237	225	0.05
30	A"	217	206	2.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.207	0.000
C2	-0.108	-1.073	0.000
C3	-0.418	0.353	0.000
C4	0.153	1.017	1.271
C5	0.153	1.017	-1.271
H6	-1.511	0.459	0.000
H7	-0.104	2.081	1.270
H8	-0.256	0.555	2.173
H9	1.242	0.918	1.285
H10	-0.104	2.081	-1.270
H11	-0.256	0.555	-2.173
H12	1.242	0.918	-1.285

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1632	2.6225	3.4652	3.4652	3.1424	4.4790	3.5381	3.5497	4.4790	3.5381	3.5497
C2	1.1632		1.4594	2.4603	2.4603	2.0772	3.4002	2.7197	2.7277	3.4002	2.7197	2.7277
C3	2.6225	1.4594		1.5435	1.5435	1.0977	2.1674	2.1887	2.1744	2.1674	2.1887	2.1744
C4	3.4652	2.4603	1.5435		2.5412	2.1668	1.0942	1.0933	1.0938	2.7663	3.4986	2.7797
C5	3.4652	2.4603	1.5435	2.5412		2.1668	2.7663	3.4986	2.7797	1.0942	1.0933	1.0938
H6	3.1424	2.0772	1.0977	2.1668	2.1668		2.4946	2.5115	3.0728	2.4946	2.5115	3.0728
H7	4.4790	3.4002	2.1674	1.0942	2.7663	2.4946		1.7793	1.7791	2.5401	3.7691	3.1133
H8	3.5381	2.7197	2.1887	1.0933	3.4986	2.5115	1.7793		1.7790	3.7691	4.3464	3.7860
H9	3.5497	2.7277	2.1744	1.0938	2.7797	3.0728	1.7791	1.7790		3.1133	3.7860	2.5697
H10	4.4790	3.4002	2.1674	2.7663	1.0942	2.4946	2.5401	3.7691	3.1133		1.7793	1.7791
H11	3.5381	2.7197	2.1887	3.4986	1.0933	2.5115	3.7691	4.3464	3.7860	1.7793		1.7790
H12	3.5497	2.7277	2.1744	2.7797	1.0938	3.0728	3.1133	3.7860	2.5697	1.7791	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.267	C2	C3	C4	109.998
C2	C3	C5	109.998	C2	C3	H6	107.807
C3	C4	H7	109.326	C3	C4	H8	111.058
C3	C4	H9	109.897	C3	C5	H10	109.326
C3	C5	H11	111.058	C3	C5	H12	109.897
C4	C3	C5	110.813	C4	C3	H6	109.081
C5	C3	H6	109.081	H7	C4	H8	108.858
H7	C4	H9	108.799	H8	C4	H9	108.863
H10	C5	H11	108.858	H10	C5	H12	108.799
H11	C5	H12	108.863

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

using model chemistry: mPW1PW91/3-21G*

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	-0.502
2	C	0.404
3	C	-0.405
4	C	-0.585
5	C	-0.585
6	H	0.281
7	H	0.226
8	H	0.236
9	H	0.234
10	H	0.226
11	H	0.236
12	H	0.234

	x	y	z	Total
	-0.633	3.751	0.000	3.804
CHELPG
AIM
ESP

	x	y	z
x	4.998	-0.347	0.000
y	-0.347	7.552	0.000
z	0.000	0.000	5.594

<r²>	128.301
(<r²>)^1/2	11.327

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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