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	hartrees
Energy at 0K	-157.181755
Energy at 298.15K	-157.189617
HF Energy	-157.181755
Nuclear repulsion energy	116.963624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3119	21.83
2	A	3078	3036	6.76
3	A	3063	3021	41.12
4	A	3052	3010	35.78
5	A	3045	3003	34.14
6	A	3002	2961	9.47
7	A	2977	2936	36.18
8	A	2954	2914	28.56
9	A	1666	1643	14.06
10	A	1478	1458	4.80
11	A	1469	1449	5.77
12	A	1453	1433	3.57
13	A	1427	1408	1.36
14	A	1378	1359	1.27
15	A	1315	1297	2.25
16	A	1295	1277	1.33
17	A	1264	1247	0.11
18	A	1177	1161	0.28
19	A	1070	1055	3.50
20	A	1009	995	9.55
21	A	997	984	4.65
22	A	970	957	1.91
23	A	910	898	40.48
24	A	843	831	2.51
25	A	783	772	3.16
26	A	640	632	10.29
27	A	428	422	0.80
28	A	311	307	0.59
29	A	225	222	0.03
30	A	100	98	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.253	-0.295
C2	0.540	0.527	0.304
C3	-0.720	-0.286	0.350
C4	-1.855	0.012	-0.283
H5	-0.670	-1.202	0.943
H6	1.512	-0.540	-1.331
H7	2.637	0.347	-0.284
H8	1.914	-1.171	0.273
H9	0.805	0.841	1.324
H10	0.365	1.443	-0.273
H11	-1.946	0.912	-0.889
H12	-2.732	-0.627	-0.218

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5371	2.5253	3.5865	2.8552	1.0950	1.0951	1.0960	2.1585	2.1727	3.8938	4.4695
C2	1.5371		1.5005	2.5194	2.2055	2.1804	2.1849	2.1847	1.0999	1.0967	2.7844	3.5084
C3	2.5253	1.5005		1.3337	1.0923	2.8054	3.4745	2.7800	2.1317	2.1345	2.1154	2.1181
C4	3.5865	2.5194	1.3337		2.0933	3.5692	4.5047	3.9897	3.2164	2.6414	1.0887	1.0866
H5	2.8552	2.2055	1.0923	2.0933		3.2200	3.8526	2.6702	2.5488	3.0901	3.0748	2.4349
H6	1.0950	2.1804	2.8054	3.5692	3.2200		1.7749	1.7691	3.0749	2.5239	3.7763	4.3879
H7	1.0951	2.1849	3.4745	4.5047	3.8526	1.7749		1.7712	2.4870	2.5229	4.6573	5.4568
H8	1.0960	2.1847	2.7800	3.9897	2.6702	1.7691	1.7712		2.5272	3.0878	4.5377	4.7035
H9	2.1585	1.0999	2.1317	3.2164	2.5488	3.0749	2.4870	2.5272		1.7623	3.5314	4.1279
H10	2.1727	1.0967	2.1345	2.6414	3.0901	2.5239	2.5229	3.0878	1.7623		2.4501	3.7252
H11	3.8938	2.7844	2.1154	1.0887	3.0748	3.7763	4.6573	4.5377	3.5314	2.4501		1.8534
H12	4.4695	3.5084	2.1181	1.0866	2.4349	4.3879	5.4568	4.7035	4.1279	3.7252	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.470	C1	C2	H9	108.748
C1	C2	H10	110.034	C2	C1	H6	110.744
C2	C1	H7	111.093	C2	C1	H8	111.031
C2	C3	C4	125.374	C2	C3	H5	115.666
C3	C2	H9	109.153	C3	C2	H10	109.561
C3	C4	H11	121.354	C3	C4	H12	121.783
C4	C3	H5	118.949	H6	C1	H7	108.272
H6	C1	H8	107.698	H7	C1	H8	107.868
H9	C2	H10	106.700	H11	C4	H12	116.863

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

using model chemistry: B97D3/Def2TZVPP

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	-0.171
2	C	0.031
3	C	-0.114
4	C	-0.179
5	H	0.061
6	H	0.060
7	H	0.053
8	H	0.051
9	H	0.037
10	H	0.027
11	H	0.062
12	H	0.081

	x	y	z	Total
	0.410	0.056	0.101	0.426
CHELPG
AIM
ESP

	x	y	z
x	9.817	-0.101	0.748
y	-0.101	6.776	-0.353
z	0.748	-0.353	6.591

<r²>	103.085
(<r²>)^1/2	10.153

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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