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	hartrees
Energy at 0K	-157.192606
Energy at 298.15K	-157.200552
HF Energy	-157.192606
Nuclear repulsion energy	117.174388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3098	24.23
2	A	3135	3018	5.64
3	A	3122	3006	48.53
4	A	3114	2998	36.60
5	A	3106	2991	35.22
6	A	3066	2951	9.00
7	A	3037	2923	35.47
8	A	3019	2907	31.31
9	A	1723	1659	11.73
10	A	1519	1462	7.68
11	A	1510	1454	8.80
12	A	1492	1436	5.03
13	A	1458	1404	2.45
14	A	1416	1363	3.71
15	A	1349	1299	1.38
16	A	1322	1273	1.04
17	A	1299	1251	0.04
18	A	1204	1160	0.27
19	A	1098	1057	4.04
20	A	1041	1003	4.06
21	A	1027	989	12.46
22	A	991	954	3.55
23	A	930	895	49.80
24	A	866	834	2.17
25	A	796	767	3.71
26	A	653	629	12.23
27	A	433	417	0.76
28	A	315	303	0.65
29	A	233	224	0.04
30	A	108	104	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.247	-0.293
C2	0.539	0.520	0.306
C3	-0.719	-0.292	0.340
C4	-1.854	0.017	-0.279
H5	-0.672	-1.216	0.919
H6	1.518	-0.531	-1.330
H7	2.632	0.358	-0.281
H8	1.926	-1.165	0.266
H9	0.797	0.826	1.329
H10	0.366	1.443	-0.258
H11	-1.953	0.924	-0.871
H12	-2.731	-0.622	-0.219

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5305	2.5212	3.5844	2.8517	1.0936	1.0939	1.0947	2.1533	2.1657	3.8986	4.4677
C2	1.5305		1.4983	2.5150	2.2037	2.1772	2.1794	2.1823	1.0986	1.0957	2.7859	3.5031
C3	2.5212	1.4983		1.3292	1.0915	2.8026	3.4699	2.7865	2.1280	2.1327	2.1138	2.1134
C4	3.5844	2.5150	1.3292		2.0867	3.5749	4.4992	3.9978	3.2050	2.6396	1.0878	1.0860
H5	2.8517	2.2037	1.0915	2.0867		3.2132	3.8511	2.6788	2.5489	3.0880	3.0704	2.4265
H6	1.0936	2.1772	2.8026	3.5749	3.2132		1.7695	1.7651	3.0714	2.5247	3.7921	4.3932
H7	1.0939	2.1794	3.4699	4.4992	3.8511	1.7695		1.7653	2.4855	2.5122	4.6576	5.4519
H8	1.0947	2.1823	2.7865	3.9978	2.6788	1.7651	1.7653		2.5234	3.0835	4.5501	4.7133
H9	2.1533	1.0986	2.1280	3.2050	2.5489	3.0714	2.4855	2.5234		1.7564	3.5234	4.1155
H10	2.1657	1.0957	2.1327	2.6396	3.0880	2.5247	2.5122	3.0835	1.7564		2.4548	3.7227
H11	3.8986	2.7859	2.1138	1.0878	3.0704	3.7921	4.6576	4.5501	3.5234	2.4548		1.8491
H12	4.4677	3.5031	2.1134	1.0860	2.4265	4.3932	5.4519	4.7133	4.1155	3.7227	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.691	C1	C2	H9	108.869
C1	C2	H10	110.008	C2	C1	H6	111.041
C2	C1	H7	111.202	C2	C1	H8	111.381
C2	C3	C4	125.504	C2	C3	H5	115.733
C3	C2	H9	109.089	C3	C2	H10	109.629
C3	C4	H11	121.658	C3	C4	H12	121.779
C4	C3	H5	118.759	H6	C1	H7	107.981
H6	C1	H8	107.535	H7	C1	H8	107.524
H9	C2	H10	106.348	H11	C4	H12	116.562

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B3PW91/6-311G*

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	C	-0.650
2	C	-0.472
3	C	-0.161
4	C	-0.444
5	H	0.196
6	H	0.227
7	H	0.221
8	H	0.217
9	H	0.226
10	H	0.220
11	H	0.208
12	H	0.214

	x	y	z	Total
	0.335	0.038	0.099	0.351
CHELPG
AIM
ESP

	x	y	z
x	8.790	-0.071	0.899
y	-0.071	5.953	-0.536
z	0.899	-0.536	5.618

<r²>	102.729
(<r²>)^1/2	10.136

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)