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	hartrees
Energy at 0K	-210.114721
Energy at 298.15K	-210.122168
HF Energy	-210.114721
Nuclear repulsion energy	159.245288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3038	16.80
2	A'	3168	3031	24.73
3	A'	3097	2963	2.42
4	A'	3086	2953	11.35
5	A'	2373	2270	4.20
6	A'	1571	1503	16.47
7	A'	1564	1496	12.57
8	A'	1469	1405	7.90
9	A'	1390	1330	2.20
10	A'	1221	1168	5.55
11	A'	1172	1121	11.33
12	A'	945	904	1.25
13	A'	788	754	0.46
14	A'	595	569	1.83
15	A'	360	344	0.13
16	A'	299	286	0.86
17	A'	240	229	0.84
18	A"	3173	3036	10.86
19	A"	3164	3027	1.01
20	A"	3085	2951	12.13
21	A"	1550	1483	6.29
22	A"	1550	1483	0.04
23	A"	1451	1388	11.92
24	A"	1340	1282	0.06
25	A"	1143	1094	3.63
26	A"	997	954	0.09
27	A"	973	931	4.99
28	A"	623	596	0.43
29	A"	236	226	0.07
30	A"	214	205	2.72

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.204	0.000
C2	-0.109	-1.073	0.000
C3	-0.420	0.352	0.000
C4	0.153	1.016	1.267
C5	0.153	1.016	-1.267
H6	-1.511	0.458	0.000
H7	-0.103	2.078	1.265
H8	-0.252	0.556	2.170
H9	1.241	0.917	1.277
H10	-0.103	2.078	-1.265
H11	-0.252	0.556	-2.170
H12	1.241	0.917	-1.277

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1614	2.6194	3.4605	3.4605	3.1394	4.4726	3.5345	3.5428	4.4726	3.5345	3.5428
C2	1.1614		1.4581	2.4572	2.4572	2.0755	3.3954	2.7172	2.7222	3.3954	2.7172	2.7222
C3	2.6194	1.4581		1.5414	1.5414	1.0957	2.1637	2.1862	2.1700	2.1637	2.1862	2.1700
C4	3.4605	2.4572	1.5414		2.5341	2.1647	1.0925	1.0914	1.0921	2.7578	3.4914	2.7686
C5	3.4605	2.4572	1.5414	2.5341		2.1647	2.7578	3.4914	2.7686	1.0925	1.0914	1.0921
H6	3.1394	2.0755	1.0957	2.1647	2.1647		2.4915	2.5107	3.0679	2.4915	2.5107	3.0679
H7	4.4726	3.3954	2.1637	1.0925	2.7578	2.4915		1.7770	1.7763	2.5302	3.7602	3.1012
H8	3.5345	2.7172	2.1862	1.0914	3.4914	2.5107	1.7770		1.7765	3.7602	4.3402	3.7737
H9	3.5428	2.7222	2.1700	1.0921	2.7686	3.0679	1.7763	1.7765		3.1012	3.7737	2.5540
H10	4.4726	3.3954	2.1637	2.7578	1.0925	2.4915	2.5302	3.7602	3.1012		1.7770	1.7763
H11	3.5345	2.7172	2.1862	3.4914	1.0914	2.5107	3.7602	4.3402	3.7737	1.7770		1.7765
H12	3.5428	2.7222	2.1700	2.7686	1.0921	3.0679	3.1012	3.7737	2.5540	1.7763	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.263	C2	C3	C4	109.980
C2	C3	C5	109.980	C2	C3	H6	107.884
C3	C4	H7	109.285	C3	C4	H8	111.123
C3	C4	H9	109.797	C3	C5	H10	109.285
C3	C5	H11	111.123	C3	C5	H12	109.797
C4	C3	C5	110.581	C4	C3	H6	109.181
C5	C3	H6	109.181	H7	C4	H8	108.910
H7	C4	H9	108.794	H8	C4	H9	108.891
H10	C5	H11	108.910	H10	C5	H12	108.794
H11	C5	H12	108.891

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

using model chemistry: B1B95/3-21G

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	-0.489
2	C	0.390
3	C	-0.402
4	C	-0.564
5	C	-0.564
6	H	0.275
7	H	0.220
8	H	0.230
9	H	0.227
10	H	0.220
11	H	0.230
12	H	0.227

	x	y	z	Total
	-0.630	3.710	0.000	3.763
CHELPG
AIM
ESP

	x	y	z
x	4.999	-0.345	0.000
y	-0.345	7.544	0.000
z	0.000	0.000	5.595

<r²>	127.928
(<r²>)^1/2	11.311

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

using model chemistry: B1B95/3-21G

States and conformations

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